3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = COc1ccc(cc1N(=O)=O)N(=O)=O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60698
Use id=% instead of esmiles to print other entries.
mformula = C7H6N2O5
iupac = 1-methoxy-2,4-dinitrobenzene
PubChem = 8385
PubChem LCSS = 8385
cas = 119-27-7
kegg = C21159
synonyms = 2,4-DINITROANISOLE; 1-Methoxy-2,4-dinitrobenzene; 119-27-7; Dinitroanisole; Benzene, 1-methoxy-2,4-dinitro-; 2,4-Dinitroanisol; 2,4-Dinitrophenyl methyl ether; Anisole, 2,4-dinitro-; 1-Methoxy-2,4-dinitro-benzene; 2,4-Dinitrophenylmethyl ether; NSC 8733; 2,4-Nitroanisole; 2,4-Dinitro-1-methoxy-benzene; UNII-1L0OD70295; .alpha.-Dinitroanisole; CHEBI:84559; 1L0OD70295; Caswell No. 388A; CCRIS 1803; EINECS 204-310-9; EPA Pesticide Chemical Code 037503; BRN 1881474; AI3-00184; alpha-Dinitroanisole; ACMC-1BSE4; WLN: WNR BO1 ENW; DSSTox_CID_21366; DSSTox_RID_79701; DSSTox_GSID_41366; 4-06-00-01372 (Beilstein Handbook Reference); SCHEMBL397931; CHEMBL167820; DTXSID9041366; SCHEMBL10548431; CTK4B1200; NSC8733; Anisole, 2,4-dinitro- (8CI); Benzene,1-methoxy-2,4-dinitro-; NSC-8733; ZINC3875819; Tox21_302199; ANW-17306; BBL002781; MFCD00035745; SBB064930; STK389285; AKOS000121216; MCULE-8091546741; NCGC00255537-01; CAS-119-27-7; L080; SC-15240; VS-01209; DB-041458; D0816; FT-0610199; ST50410546; T7337; C21159; A804240; Q209211; W-108522
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 60698
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-462370-2021-4-9-21:37:2 (download)
homo-restricted.cube-462370-2021-4-9-21:37:2 (download)
cosmo.xyz-462370-2021-4-9-21:37:2 (download)
mo_orbital_nwchemarrows.out-711916-2021-8-8-6:37:2 (download)
image_resset: api/image_reset/60698
Calculation performed by Eric Bylaska - arrow7.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 82217.000000 seconds (0 days 22 hours 50 minutes 17 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60698
iupac = 1-methoxy-2,4-dinitrobenzene
mformula = C7H6N2O5
inchi = InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
inchikey = CVYZVNVPQRKDLW-UHFFFAOYSA-N
esmiles = COc1ccc(cc1N(=O)=O)N(=O)=O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -755.222568 Hartrees
enthalpy correct.= 0.145375 Hartrees
entropy = 108.124 cal/mol-K
solvation energy = -12.852 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.708 kcal/mol
Honig cavity dispersion = 9.240 kcal/mol
ASA solvent accesible surface area = 369.585 Angstrom2
ASA solvent accesible volume = 350.651 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.43536
2 Stretch C1 H15 1.09953
3 Stretch C1 H16 1.09962
4 Stretch C1 H17 1.09340
5 Stretch O2 C5 1.34959
6 Stretch N3 C4 1.48319
7 Stretch N3 O13 1.23084
8 Stretch N3 O14 1.23085
9 Stretch C4 C5 1.41040
10 Stretch C4 C9 1.38062
11 Stretch C5 C6 1.40501
12 Stretch C6 C7 1.39278
13 Stretch C6 H18 1.08758
14 Stretch C7 C8 1.39308
15 Stretch C7 H19 1.08799
16 Stretch C8 C9 1.39703
17 Stretch C8 N10 1.47212
18 Stretch C9 H20 1.08828
19 Stretch N10 O11 1.23743
20 Stretch N10 O12 1.23726
21 Bend O2 C1 H15 110.86087
22 Bend O2 C1 H16 110.95728
23 Bend O2 C1 H17 105.30584
24 Bend H15 C1 H16 110.16655
25 Bend H15 C1 H17 109.76691
26 Bend H16 C1 H17 109.67275
27 Bend C1 O2 C5 117.90426
28 Bend C4 N3 O13 116.73303
29 Bend C4 N3 O14 116.64392
30 Bend O13 N3 O14 126.62274
31 Bend N3 C4 C5 118.25846
32 Bend N3 C4 C9 119.31883
33 Bend C5 C4 C9 122.42193
34 Bend O2 C5 C4 116.21787
35 Bend O2 C5 C6 125.66192
36 Bend C4 C5 C6 118.12019
37 Bend C5 C6 C7 120.27637
38 Bend C5 C6 H18 120.23993
39 Bend C7 C6 H18 119.48353
40 Bend C6 C7 C8 119.72684
41 Bend C6 C7 H19 121.18227
42 Bend C8 C7 H19 119.09088
43 Bend C7 C8 C9 121.50494
44 Bend C7 C8 N10 119.57869
45 Bend C9 C8 N10 118.91632
46 Bend C4 C9 C8 117.94929
47 Bend C4 C9 H20 121.87250
48 Bend C8 C9 H20 120.17795
49 Bend C8 N10 O11 117.47141
50 Bend C8 N10 O12 117.45991
51 Bend O11 N10 O12 125.06868
52 Dihedral C1 O2 C5 C4 -177.14203
53 Dihedral C1 O2 C5 C6 2.90367
54 Dihedral O2 C5 C4 N3 0.62156
55 Dihedral O2 C5 C4 C9 -179.70189
56 Dihedral O2 C5 C6 C7 179.74684
57 Dihedral O2 C5 C6 H18 -0.10099
58 Dihedral N3 C4 C5 C6 -179.42053
59 Dihedral N3 C4 C9 C8 179.52874
60 Dihedral N3 C4 C9 H20 -0.28365
61 Dihedral C4 C5 C6 C7 -0.20668
62 Dihedral C4 C5 C6 H18 179.94549
63 Dihedral C4 C9 C8 C7 -0.01739
64 Dihedral C4 C9 C8 N10 -179.93455
65 Dihedral C5 O2 C1 H15 59.80634
66 Dihedral C5 O2 C1 H16 -62.94723
67 Dihedral C5 O2 C1 H17 178.46051
68 Dihedral C5 C4 N3 O13 -90.85441
69 Dihedral C5 C4 N3 O14 89.33456
70 Dihedral C5 C4 C9 C8 -0.14450
71 Dihedral C5 C4 C9 H20 -179.95689
72 Dihedral C5 C6 C7 C8 0.05539
73 Dihedral C5 C6 C7 H19 -179.91028
74 Dihedral C6 C5 C4 C9 0.25601
75 Dihedral C6 C7 C8 C9 0.06073
76 Dihedral C6 C7 C8 N10 179.97735
77 Dihedral C7 C8 C9 H20 179.79831
78 Dihedral C7 C8 N10 O11 -0.19786
79 Dihedral C7 C8 N10 O12 179.80134
80 Dihedral C8 C7 C6 H18 179.90438
81 Dihedral C9 C4 N3 O13 89.45873
82 Dihedral C9 C4 N3 O14 -90.35229
83 Dihedral C9 C8 C7 H19 -179.97288
84 Dihedral C9 C8 N10 O11 179.72093
85 Dihedral C9 C8 N10 O12 -0.27987
86 Dihedral N10 C8 C7 H19 -0.05626
87 Dihedral N10 C8 C9 H20 -0.11885
88 Dihedral H18 C6 C7 H19 -0.06129
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60698
iupac = 1-methoxy-2,4-dinitrobenzene
mformula = C7H6N2O5
InChI = InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
smiles = COc1ccc(cc1N(=O)=O)N(=O)=O
esmiles = COc1ccc(cc1N(=O)=O)N(=O)=O theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 68.02 eV
-- -- -- -
----------
-- -- -- -
-- -- -- -
----------
-- -- -- -
--- -- ---
--- -- ---
-- -- -- -
--- -- ---
-- -- -- -
6 - - - -
7 - - - -
8 - - - -
7 - - - -
9 - - - -
8 - - - -
10 - - - -
11 - - - -
6 - - - -
- - - - --
6 - - - -
9 - - - -
8 - - - -
10 - - - -
9 - - - -
9 - - - -
11 - - - -
13 - - - -
14 - - - -
18 - - - -
11 - - - -
--- -- ---
---- ---- LUMO= -3.96 eV
HOMO= -6.38 eV 7 + + + +
+ + + + ++
+ + + + ++
6 + + + +
+++ ++ +++
++++ ++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-31.81 eV ++++ ++++
spin eig occ ---------------------------- restricted -31.81 2.00 restricted -31.29 2.00 restricted -27.69 2.00 restricted -27.45 2.00 restricted -26.89 2.00 restricted -22.69 2.00 restricted -21.00 2.00 restricted -19.98 2.00 restricted -18.65 2.00 restricted -18.10 2.00 restricted -16.98 2.00 restricted -15.74 2.00 restricted -15.06 2.00 restricted -14.55 2.00 restricted -14.06 2.00 restricted -13.62 2.00 restricted -13.62 2.00 restricted -13.58 2.00 restricted -13.32 2.00 restricted -13.18 2.00 restricted -12.36 2.00 restricted -11.93 2.00 restricted -11.43 2.00 restricted -10.88 2.00 restricted -10.60 2.00 restricted -10.12 2.00 restricted -9.72 2.00 restricted -8.78 2.00 restricted -8.75 2.00 restricted -8.51 2.00 restricted -8.26 2.00 restricted -8.16 2.00 restricted -8.00 2.00 restricted -7.80 2.00 restricted -7.31 2.00 restricted -7.00 2.00 restricted -6.38 2.00 restricted -3.96 0.00 restricted -3.80 0.00 restricted -2.05 0.00 restricted -1.20 0.00 restricted -0.44 0.00 restricted -0.13 0.00 restricted -0.04 0.00 restricted 0.25 0.00 restricted 0.65 0.00 restricted 0.70 0.00 restricted 0.73 0.00 restricted 1.24 0.00 restricted 1.44 0.00 restricted 1.54 0.00 restricted 1.67 0.00 restricted 1.70 0.00 restricted 1.94 0.00 restricted 2.12 0.00 restricted 2.43 0.00 restricted 2.46 0.00 restricted 2.58 0.00 restricted 2.69 0.00 restricted 2.78 0.00 restricted 2.92 0.00 restricted 2.93 0.00 restricted 2.98 0.00 restricted 3.13 0.00 restricted 3.34 0.00 restricted 3.35 0.00 restricted 3.57 0.00 restricted 3.67 0.00 restricted 3.69 0.00 restricted 3.78 0.00 restricted 3.80 0.00 restricted 4.04 0.00 restricted 4.09 0.00 restricted 4.41 0.00 restricted 4.55 0.00 restricted 4.58 0.00 restricted 4.63 0.00 restricted 4.74 0.00 restricted 5.19 0.00 restricted 5.22 0.00 restricted 5.28 0.00 restricted 5.48 0.00 restricted 5.64 0.00 restricted 5.66 0.00 restricted 5.85 0.00 restricted 5.95 0.00 restricted 6.23 0.00 restricted 6.32 0.00 restricted 6.46 0.00 restricted 6.70 0.00 restricted 6.96 0.00 restricted 7.07 0.00 restricted 7.14 0.00 restricted 7.30 0.00 restricted 7.36 0.00 restricted 7.49 0.00 restricted 7.64 0.00 restricted 7.82 0.00 restricted 7.93 0.00 restricted 8.20 0.00 restricted 8.34 0.00 restricted 8.37 0.00 restricted 8.41 0.00 restricted 8.74 0.00 restricted 8.87 0.00 restricted 9.11 0.00 restricted 9.21 0.00 restricted 9.49 0.00 restricted 9.55 0.00 restricted 10.08 0.00 restricted 10.17 0.00 restricted 10.39 0.00 restricted 10.68 0.00 restricted 10.81 0.00 restricted 11.34 0.00 restricted 11.42 0.00 restricted 11.65 0.00 restricted 11.92 0.00 restricted 12.08 0.00 restricted 12.17 0.00 restricted 12.58 0.00 restricted 12.89 0.00 restricted 12.96 0.00 restricted 13.05 0.00 restricted 13.58 0.00 restricted 13.75 0.00 restricted 13.91 0.00 restricted 14.26 0.00 restricted 14.47 0.00 restricted 14.54 0.00 restricted 14.56 0.00 restricted 14.97 0.00 restricted 15.13 0.00 restricted 15.27 0.00 restricted 15.68 0.00 restricted 15.79 0.00 restricted 15.88 0.00 restricted 16.24 0.00 restricted 16.39 0.00 restricted 16.68 0.00 restricted 16.88 0.00 restricted 17.06 0.00 restricted 17.53 0.00 restricted 17.65 0.00 restricted 17.98 0.00 restricted 18.30 0.00 restricted 18.52 0.00 restricted 18.68 0.00 restricted 18.81 0.00 restricted 18.99 0.00 restricted 19.09 0.00 restricted 19.34 0.00 restricted 19.63 0.00 restricted 19.99 0.00 restricted 20.74 0.00 restricted 20.76 0.00 restricted 21.18 0.00 restricted 21.53 0.00 restricted 21.58 0.00 restricted 21.87 0.00 restricted 22.55 0.00 restricted 22.67 0.00 restricted 22.77 0.00 restricted 23.63 0.00 restricted 23.89 0.00 restricted 24.42 0.00 restricted 24.44 0.00 restricted 25.03 0.00 restricted 25.39 0.00 restricted 25.89 0.00 restricted 25.95 0.00 restricted 26.29 0.00 restricted 26.41 0.00 restricted 26.85 0.00 restricted 26.88 0.00 restricted 27.18 0.00 restricted 27.30 0.00 restricted 27.39 0.00 restricted 27.67 0.00 restricted 27.69 0.00 restricted 28.13 0.00 restricted 28.19 0.00 restricted 28.65 0.00 restricted 28.73 0.00 restricted 29.14 0.00 restricted 29.30 0.00 restricted 29.39 0.00 restricted 29.45 0.00 restricted 30.05 0.00 restricted 30.12 0.00 restricted 30.25 0.00 restricted 30.28 0.00 restricted 30.58 0.00 restricted 30.65 0.00 restricted 30.80 0.00 restricted 30.85 0.00 restricted 31.18 0.00 restricted 31.58 0.00 restricted 31.85 0.00 restricted 32.12 0.00 restricted 32.44 0.00 restricted 32.83 0.00 restricted 33.00 0.00 restricted 33.30 0.00 restricted 33.39 0.00 restricted 33.72 0.00 restricted 33.81 0.00 restricted 33.86 0.00 restricted 34.14 0.00 restricted 34.41 0.00 restricted 34.48 0.00 restricted 35.09 0.00 restricted 35.48 0.00 restricted 35.72 0.00 restricted 36.04 0.00 restricted 36.36 0.00 restricted 36.91 0.00 restricted 37.03 0.00 restricted 37.35 0.00 restricted 37.51 0.00 restricted 37.68 0.00 restricted 37.70 0.00 restricted 38.06 0.00 restricted 38.41 0.00 restricted 38.53 0.00 restricted 38.74 0.00 restricted 38.84 0.00 restricted 38.97 0.00 restricted 39.56 0.00 restricted 39.77 0.00 restricted 40.51 0.00 restricted 40.72 0.00 restricted 40.92 0.00 restricted 41.51 0.00 restricted 41.72 0.00 restricted 42.18 0.00 restricted 42.26 0.00 restricted 43.38 0.00 restricted 43.98 0.00 restricted 44.19 0.00 restricted 44.31 0.00 restricted 45.25 0.00 restricted 45.96 0.00 restricted 46.13 0.00 restricted 46.95 0.00 restricted 47.41 0.00 restricted 48.13 0.00 restricted 48.40 0.00 restricted 48.97 0.00 restricted 49.93 0.00 restricted 50.58 0.00 restricted 51.23 0.00 restricted 51.32 0.00 restricted 51.99 0.00 restricted 52.85 0.00 restricted 53.35 0.00 restricted 53.53 0.00 restricted 54.12 0.00 restricted 56.10 0.00 restricted 57.73 0.00 restricted 57.93 0.00 restricted 58.44 0.00 restricted 58.78 0.00 restricted 59.26 0.00 restricted 59.68 0.00 restricted 60.46 0.00 restricted 60.76 0.00 restricted 64.41 0.00 restricted 65.76 0.00 restricted 65.86 0.00 restricted 66.09 0.00 restricted 66.98 0.00 restricted 67.35 0.00 restricted 68.02 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -50.3 cm-1 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 53.01 14.00 54.00 50.00 52.74 13.74 54.00 100.00 52.08 13.08 54.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 83.300 kcal/mol ( 0.132746) vibrational contribution to enthalpy correction = 88.855 kcal/mol ( 0.141600) vibrational contribution to Entropy = 34.567 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.141603 kcal/mol ( 88.857 kcal/mol)
- model vibrational DOS enthalpy correction = 0.142676 kcal/mol ( 89.531 kcal/mol)
- vibrational DOS Entropy = 0.000055 ( 34.667 cal/mol-k)
- model vibrational DOS Entropy = 0.000059 ( 36.810 cal/mol-k)
- original gas Energy = -755.222568 (-473909.313 kcal/mol)
- original gas Enthalpy = -755.077193 (-473818.088 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.077190 (-473818.086 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -755.076117 (-473817.413 kcal/mol, delta= 0.675)
- original gas Entropy = 0.000172 ( 108.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000172 ( 108.224 cal/mol-k,delta= 0.100)
- model DOS gas Entropy = 0.000176 ( 110.368 cal/mol-k,delta= 2.244)
- original gas Free Energy = -755.128566 (-473850.326 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.128611 (-473850.353 kcal/mol, delta= -0.028)
- model DOS gas Free Energy = -755.128556 (-473850.319 kcal/mol, delta= 0.006)
- original sol Free Energy = -755.149047 (-473863.178 kcal/mol)
- unadjusted DOS sol Free Energy = -755.149092 (-473863.206 kcal/mol)
- model DOS sol Free Energy = -755.149037 (-473863.171 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.141468 kcal/mol ( 88.773 kcal/mol)
- model vibrational DOS enthalpy correction = 0.142847 kcal/mol ( 89.638 kcal/mol)
- vibrational DOS Entropy = 0.000057 ( 35.526 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.381 cal/mol-k)
- original gas Energy = -755.222568 (-473909.313 kcal/mol)
- original gas Enthalpy = -755.077193 (-473818.088 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.077325 (-473818.171 kcal/mol, delta= -0.083)
- model DOS gas Enthalpy = -755.075946 (-473817.306 kcal/mol, delta= 0.782)
- original gas Entropy = 0.000172 ( 108.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000174 ( 109.083 cal/mol-k,delta= 0.959)
- model DOS gas Entropy = 0.000178 ( 111.939 cal/mol-k,delta= 3.815)
- original gas Free Energy = -755.128566 (-473850.326 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.129154 (-473850.694 kcal/mol, delta= -0.369)
- model DOS gas Free Energy = -755.129132 (-473850.680 kcal/mol, delta= -0.355)
- original sol Free Energy = -755.149047 (-473863.178 kcal/mol)
- unadjusted DOS sol Free Energy = -755.149635 (-473863.546 kcal/mol)
- model DOS sol Free Energy = -755.149613 (-473863.532 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.141090 kcal/mol ( 88.536 kcal/mol)
- model vibrational DOS enthalpy correction = 0.143233 kcal/mol ( 89.880 kcal/mol)
- vibrational DOS Entropy = 0.000054 ( 33.913 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.213 cal/mol-k)
- original gas Energy = -755.222568 (-473909.313 kcal/mol)
- original gas Enthalpy = -755.077193 (-473818.088 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.077703 (-473818.408 kcal/mol, delta= -0.320)
- model DOS gas Enthalpy = -755.075560 (-473817.064 kcal/mol, delta= 1.024)
- original gas Entropy = 0.000172 ( 108.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000171 ( 107.470 cal/mol-k,delta= -0.654)
- model DOS gas Entropy = 0.000178 ( 111.771 cal/mol-k,delta= 3.647)
- original gas Free Energy = -755.128566 (-473850.326 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.128765 (-473850.451 kcal/mol, delta= -0.125)
- model DOS gas Free Energy = -755.128666 (-473850.388 kcal/mol, delta= -0.063)
- original sol Free Energy = -755.149047 (-473863.178 kcal/mol)
- unadjusted DOS sol Free Energy = -755.149247 (-473863.303 kcal/mol)
- model DOS sol Free Energy = -755.149147 (-473863.240 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -50.310 0.086
2 -0.000 0.658
3 -0.000 0.185
4 0.000 0.177
5 0.000 0.291
6 0.000 0.130
7 0.000 0.474
8 48.830 0.020
9 71.140 0.601
10 117.450 0.392
11 131.410 0.848
12 132.830 1.754
13 171.770 1.092
14 218.520 0.584
15 278.110 0.152
16 285.110 0.896
17 317.890 1.187
18 364.530 0.508
19 379.990 0.710
20 478.510 3.350
21 488.440 1.541
22 529.410 1.735
23 576.200 0.807
24 622.180 5.200
25 670.600 9.457
26 715.320 2.609
27 735.740 5.907
28 744.220 4.611
29 779.290 0.058
30 797.780 5.415
31 816.670 6.702
32 879.920 2.974
33 897.780 3.355
34 929.630 7.412
35 1013.820 12.246
36 1052.460 24.789
37 1122.690 7.033
38 1125.410 4.608
39 1126.890 4.496
40 1168.710 6.040
41 1232.730 9.116
42 1270.440 98.044
43 1303.120 93.056
44 1344.740 28.322
45 1367.470 5.976
46 1409.460 0.408
47 1424.980 8.189
48 1445.530 1.839
49 1454.310 13.070
50 1477.150 29.981
51 1508.220 46.792
52 1538.790 71.929
53 1590.410 12.786
54 1599.200 22.347
55 2969.610 6.247
56 3024.810 4.392
57 3090.200 5.174
58 3144.890 0.992
59 3153.320 1.650
60 3158.130 8.595
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CVYZVNVPQRKDLW-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21677 -12.845 -12.201 -13.682 39.718 26.036 AB + C --> AC + B "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} + [OH-] ^{-1} --> COc1ccc(cc1[N](=O)[O])N(=O)=O + O ^{-1} mult{2}"
21673 -449029.193 -448962.851 -448970.621 42.540 -448928.081 A + B --> AB "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-5-OH- solvation_type{COSMO-SMD:ethanol}"
21118 -7.717 -7.733 -8.619 6.524 -2.095 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
21107 6.412 6.376 5.670 0.000 5.670 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
21105 -24.770 -26.383 -27.536 38.530 10.994 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
21082 -59.918 -59.578 -61.679 31.820 -29.859 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
21080 -59.504 -57.274 -46.442 56.680 10.238 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
21077 67.972 68.845 79.792 4.409 84.201 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
21076 67.972 68.845 79.792 4.409 84.201 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
21069 -18.013 -18.926 -20.129 0.000 -20.129 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
21064 -30.679 -31.435 -33.271 56.150 22.879 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
21039 -48.322 -48.278 -49.718 31.050 -18.668 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
20926 156.508 158.227 170.590 -117.133 53.457 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
20925 156.508 158.227 170.590 -117.133 53.457 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
20915 -54.382 -52.250 -41.927 35.590 -6.337 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3-OH- solvation_type{COSMO-SMD:acetone}"
20851 -23.694 -24.460 -25.985 48.240 22.255 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20849 -30.679 -31.435 -33.271 34.890 1.619 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
20821 -47.036 -46.984 -48.424 17.260 -31.164 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
20774 -45.322 -45.041 -46.943 0.000 -46.943 AB + C --> AC + B "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
20768 -79.968 -79.705 -81.742 38.440 -43.302 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-O- solvation_type{COSMO-SMD:acetone} + CO solvation_type{COSMO-SMD:acetone}"
20755 327.264 322.182 327.361 -285.754 41.606 AB + C --> AC + B "DNAN + water --> DNAN-1-OH- + [H+]"
20751 -54.382 -52.251 -41.928 50.200 8.272 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 solvation_type{COSMO-SMD}"
20750 -27.526 -28.270 -30.318 47.090 16.772 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20695 -79.968 -79.705 -81.742 56.340 -25.402 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-O- solvation_type{COSMO-SMD} + CO solvation_type{COSMO-SMD}"
20625 -69.793 -68.011 -56.701 60.890 4.189 A + B --> AB "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-OH- solvation_type{COSMO-SMD}"
20585 -54.382 -52.260 -41.894 52.872 10.979 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1"
20564 -27.526 -28.267 -30.314 26.140 -4.174 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
20552 -45.807 -45.784 -47.874 23.592 -24.282 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
20539 -59.504 -57.274 -46.443 39.940 -6.503 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5-OH- solvation_type{COSMO-SMD:acetone}"
20526 -58.632 -58.284 -60.384 17.170 -43.214 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
20525 -33.615 -32.472 -23.189 42.480 19.291 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6-OH- solvation_type{COSMO-SMD:acetone}"
20505 -23.694 -24.460 -25.985 28.420 2.435 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
20504 -11.939 -11.674 -11.529 5.951 -5.578 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
20503 -11.939 -11.674 -11.529 5.951 -5.578 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
20502 -11.939 -11.674 -11.529 5.951 -5.578 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
20501 -11.939 -11.674 -11.529 5.951 -5.578 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
20493 -33.615 -32.472 -23.189 62.530 39.341 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O solvation_type{COSMO-SMD}"
20484 -24.770 -26.383 -27.536 58.290 30.754 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20445 -59.918 -59.587 -61.644 31.912 -29.732 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
20441 69.793 68.021 56.667 -63.291 -6.623 AB --> A + B "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
20440 69.793 68.021 56.667 -63.291 -6.623 AB --> A + B "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
20373 -69.793 -68.011 -56.701 42.910 -13.791 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-OH- solvation_type{COSMO-SMD:acetone}"
20354 171.919 173.988 185.364 -127.551 57.813 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
20353 171.919 173.988 185.364 -127.551 57.813 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
20348 -48.856 -47.874 -49.723 8.645 -41.078 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
20345 -4.613 -5.095 -9.121 17.178 8.057 A + B + CD --> AC + BD "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
20344 -4.613 -5.095 -9.121 17.178 8.057 A + B + CD --> AC + BD "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
20321 -69.793 -68.021 -56.667 63.291 6.623 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O"
20309 -47.481 -47.020 -46.458 5.906 -40.552 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + OO --> COc1ccc(N(=O)=O)cc1O + O=N(=O)O"
20279 -33.615 -32.472 -23.189 52.930 29.741 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6-OH- solvation_type{COSMO-SMD:o-cresol}"
20262 -23.384 -19.664 1.729 25.095 26.824 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x}"
20243 -78.992 -76.785 -65.942 55.519 -10.422 A + B --> AB "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{m06-2x}"
20235 -14.948 -16.065 -17.604 14.136 -3.469 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> C[O] ^{-1} xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x}"
20225 -32.586 -28.824 -7.011 23.396 16.385 AB + C + D --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{m06-2x}"
20206 -59.918 -59.577 -61.678 27.360 -34.318 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
20205 -54.382 -52.251 -41.928 43.030 1.102 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3-OH- solvation_type{COSMO-SMD:o-cresol}"
20191 0.156 -0.129 -1.101 2.491 1.391 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
20098 -29.777 -30.039 -31.044 40.220 9.176 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
20097 -34.884 -35.172 -36.499 47.298 10.799 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
20096 -5.019 -4.863 -5.951 0.000 -5.951 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
20095 -59.918 -59.573 -61.761 31.970 -29.791 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
20094 -27.525 -28.265 -30.400 47.240 16.840 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20093 -33.615 -32.467 -23.271 62.680 39.409 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O solvation_type{COSMO-SMD}"
20092 -24.770 -26.378 -27.618 58.440 30.822 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20091 2.019 1.676 0.567 3.253 3.820 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
20090 -7.717 -7.700 -8.425 6.404 -2.021 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
20083 -30.679 -31.430 -33.353 56.300 22.947 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20008 -69.793 -68.006 -56.783 61.040 4.257 A + B --> AB "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-OH- solvation_type{COSMO-SMD}"
19993 -30.204 -30.950 -32.786 47.190 14.404 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
19979 -56.524 -56.172 -58.111 33.533 -24.579 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> DNAN-2-OH xc{pbe} + nitrite xc{pbe}"
19975 -79.968 -79.700 -81.824 56.490 -25.334 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-O- solvation_type{COSMO-SMD} + CO solvation_type{COSMO-SMD}"
19967 -8.731 -8.416 -8.270 4.983 -3.287 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
19966 -8.731 -8.416 -8.270 4.983 -3.287 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
19965 -8.731 -8.416 -8.270 4.983 -3.287 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
19964 -8.731 -8.416 -8.270 4.983 -3.287 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
19961 -27.051 -27.783 -29.829 40.160 10.331 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
19954 -8.975 -9.101 -10.123 5.354 -4.769 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
19935 -63.796 -63.387 -65.674 26.443 -39.231 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
19930 -59.504 -57.274 -46.442 48.010 1.568 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5-OH- solvation_type{COSMO-SMD:o-cresol}"
19929 -24.295 -25.898 -27.052 49.420 22.368 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
19914 -53.049 -52.562 -54.929 22.892 -32.037 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
19855 -6.036 -5.195 -5.683 5.227 -0.456 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
19854 -6.036 -5.195 -5.683 5.227 -0.456 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
19853 -6.036 -5.195 -5.683 5.227 -0.456 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
19852 -6.036 -5.195 -5.683 5.227 -0.456 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
19833 -81.550 -79.299 -67.790 55.498 -12.292 A + B --> AB "DNAN theory{dft} xc{m06-2x} + hydroxide theory{dft} xc{m06-2x} --> DNAN-1-OH- theory{dft} xc{m06-2x}"
19832 -47.238 -47.177 -49.329 30.696 -18.633 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
19831 -23.220 -23.975 -25.501 40.780 15.279 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
19820 -63.954 -61.256 -50.257 46.029 -4.227 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
19810 -80.515 -80.246 -82.416 54.515 -27.901 AB + C --> AC + B "DNAN theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> DNAN-1-O- theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19793 -79.968 -79.705 -81.742 48.030 -33.712 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-O- solvation_type{COSMO-SMD:o-cresol} + CO solvation_type{COSMO-SMD:o-cresol}"
19791 3.938 3.553 2.511 0.000 2.511 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
19789 -23.694 -24.455 -26.067 48.390 22.323 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
19779 -54.382 -52.246 -42.010 50.350 8.340 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 solvation_type{COSMO-SMD}"
19751 -48.322 -48.273 -49.800 31.200 -18.600 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
19750 -9.067 -8.833 -9.873 5.913 -3.960 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=NO xc{m06-2x}"
19735 1.680 1.991 0.872 2.362 3.234 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
19717 -69.793 -68.011 -56.701 51.780 -4.921 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-OH- solvation_type{COSMO-SMD:o-cresol}"
19702 -80.398 -80.058 -82.245 49.613 -32.632 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-1-O- xc{m06-2x} + CO xc{m06-2x}"
19701 -48.322 -48.277 -49.717 26.440 -23.277 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
19700 -14.948 -16.065 -17.604 14.136 -3.469 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
19699 -14.948 -16.065 -17.604 14.136 -3.469 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
19698 -14.948 -16.065 -17.604 14.136 -3.469 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
19697 -14.948 -16.065 -17.604 14.136 -3.469 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
19673 -66.878 -64.065 -52.838 47.506 -5.332 A + B --> AB "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{m06-2x}"
19672 -54.708 -50.917 -29.566 13.045 -16.521 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
19668 -34.319 -34.494 -36.333 38.401 2.068 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
19667 -43.596 -41.534 -31.574 57.040 25.465 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{m06-2x}"
19651 -21.921 -23.195 -24.027 49.650 25.623 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
19649 -48.742 -43.692 -21.886 11.349 -10.536 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{m06-2x}"
19646 -80.515 -80.246 -82.416 54.515 -27.901 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
19645 -80.515 -80.246 -82.416 54.515 -27.901 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
19644 -80.515 -80.246 -82.416 54.515 -27.901 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
19643 -80.515 -80.246 -82.416 54.515 -27.901 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
19639 -69.291 -66.487 -55.262 51.709 -3.553 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
19636 -45.807 -45.784 -47.874 30.762 -17.112 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
19635 -59.504 -57.269 -46.524 56.830 10.306 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
19634 -80.398 -80.058 -82.245 49.613 -32.632 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
19633 -80.398 -80.058 -82.245 49.613 -32.632 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
19632 -80.398 -80.058 -82.245 49.613 -32.632 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
19631 -80.398 -80.058 -82.245 49.613 -32.632 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
18715 -43.391 -43.361 -45.450 30.702 -14.748 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
18380 -202.468 -196.174 -187.826 205.077 17.251 A + B --> AB "DNAN + [H+] ^{1} --> COc1ccc(cc1N(=O)=O)N(=O)=[OH] ^{1}"
18183 -57.629 -55.582 -44.573 58.814 14.242 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
18176 -368.144 -362.904 -355.281 255.740 -0.941 A + B --> AB "DNAN + [H+] ^{1} + [SHE] --> COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2}"
18161 -41.452 -41.404 -43.560 0.000 -43.560 AB + C --> AC + B "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-4-OH theory{pspw} + nitrite theory{pspw}"
18099 -38.582 -34.766 -36.536 1.783 -34.753 ABC + DE --> DBE + AC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C"
18098 -38.582 -34.766 -36.536 1.783 -34.753 ABC + DE --> DBE + AC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C"
18097 -31.331 -27.689 -30.293 -7.675 -37.968 AB + CD --> ACB + D "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> COc1ccc(N(=O)=O)cc1N=O + O"
18096 -22.403 -17.749 -21.044 -2.769 -23.812 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
18095 -22.403 -17.749 -21.044 -2.769 -23.812 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
18094 -22.403 -17.749 -21.044 -2.769 -23.812 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
18093 -22.403 -17.749 -21.044 -2.769 -23.812 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1cccc(N(=O)=O)c1 + CO"
17706 30.192 31.731 43.624 5.216 48.840 AB + CD --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1(O)CC=C(N(=O)=O)C=C1N(=O)=O"
17705 30.192 31.731 43.624 5.216 48.840 AB + CD --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1(O)CC=C(N(=O)=O)C=C1N(=O)=O"
17586 28.440 30.611 42.343 6.701 49.043 AB + CD --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C(N(=O)=O)C=C1N(=O)=O"
17585 28.440 30.611 42.343 6.701 49.043 AB + CD --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C(N(=O)=O)C=C1N(=O)=O"
17584 25.287 26.963 39.965 8.355 48.320 AB + CD --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CCC(O)(N(=O)=O)C=C1N(=O)=O"
17583 25.287 26.963 39.965 8.355 48.320 AB + CD --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CCC(O)(N(=O)=O)C=C1N(=O)=O"
17005 -47.481 -46.987 -46.264 5.786 -40.478 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + OO --> COc1ccc(N(=O)=O)cc1O + O=N(=O)O"
16744 50.181 50.178 52.458 -28.641 23.817 AB + C --> AC + B "DNAN-4-OH + nitrite --> DNAN + hydroxide"
15469 -48.814 -48.811 -51.090 28.631 -22.459 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> COc1ccc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
14769 11.608 8.388 6.419 33.390 39.809 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O + S"
14768 18.593 15.411 13.552 25.411 38.963 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> S + COc1c[c-]c(N(=O)=O)cc1N(=O)=O"
14767 14.762 11.557 9.520 24.225 33.745 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> S + COc1ccc(N(=O)=O)[c-]c1N(=O)=O"
14766 17.518 13.475 12.328 35.870 48.197 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + S"
14765 -18.598 -19.578 -21.999 8.200 -13.798 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [SH-] --> COc1ccc(N(=O)=O)cc1S + O=N[O-]"
14679 91.987 90.513 89.429 -0.962 88.467 AB + C --> AC + B "DNAN xc{pbe0} --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O xc{pbe0}"
14373 -2.933 1.600 -0.769 1.980 1.211 ABC + DE --> DBE + AC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> COc1ccc(N)cc1N(=O)=O + O=O mult{3}"
13483 2.822 -9.036 -17.948 1.306 -16.643 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
12920 -77.335 -75.455 -64.315 60.840 -3.475 A + B --> AB "DNAN theory{dft} xc{pbe0} + hydroxide theory{dft} xc{pbe0} --> DNAN-1-OH- theory{dft} xc{pbe0}"
12903 -45.322 -45.149 -47.079 0.000 -47.079 AB + C --> AC + B "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
12872 -71.976 -69.593 -56.826 0.000 -56.826 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0}"
12853 -57.668 -57.452 -59.892 0.000 -59.892 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 theory{pspw} + CO theory{pspw}"
12840 -41.026 -36.551 -13.869 23.746 9.877 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe0}"
12819 -47.166 -43.688 -22.272 25.508 3.236 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
12815 -64.479 -62.119 -51.350 52.238 0.888 A + B --> AB "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe0}"
12806 -59.694 -59.377 -61.378 31.614 -29.763 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
12790 -41.367 -39.874 -30.317 61.033 30.716 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{pbe0}"
12789 -47.806 -47.867 -50.243 30.369 -19.874 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
12786 -76.464 -74.621 -63.481 60.928 -2.553 A + B --> AB "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{pbe0}"
12752 -8.975 -9.101 -10.122 5.074 -5.048 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
12751 0.156 -0.129 -1.100 2.212 1.111 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
12730 -57.578 -57.022 -58.326 0.000 -58.326 AB + C --> AC + B "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-2-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
12693 -26.927 -24.011 -3.278 34.465 31.187 AB + C + D --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
12686 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
12685 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
12684 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
12683 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
12623 -26.510 -27.487 -29.624 0.000 -29.624 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
12524 -17.846 -14.752 6.884 36.699 43.583 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
12486 -32.608 -33.114 -34.241 52.981 18.740 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
12449 -81.034 -80.690 -82.855 55.285 -27.569 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
12443 -11.817 -0.554 5.405 8.131 13.536 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
12442 -11.817 -0.554 5.405 8.131 13.536 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
12441 -11.817 -0.554 5.405 8.131 13.536 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
12440 -11.817 -0.554 5.405 8.131 13.536 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
12439 170.183 172.538 185.646 0.000 185.646 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
12438 170.183 172.538 185.646 0.000 185.646 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
12422 -25.739 -26.277 -28.194 44.851 16.656 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
12421 -17.974 -19.565 -20.600 20.886 0.286 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
12420 -17.974 -19.565 -20.600 20.886 0.286 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
12419 -17.974 -19.565 -20.600 20.886 0.286 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
12418 -17.974 -19.565 -20.600 20.886 0.286 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
12413 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
12412 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
12411 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
12410 -7.701 -7.310 -7.925 0.000 -7.925 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
12394 -25.064 -26.552 -27.943 56.242 28.299 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
12372 -17.974 -19.565 -20.600 20.886 0.286 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
11673 -62.134 -59.195 -46.357 0.000 -46.357 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-5-OH- theory{pspw4} xc{pbe0}"
11654 -22.253 -23.214 -23.966 0.000 -23.966 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
11653 -62.669 -60.416 -49.667 56.231 6.564 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0}"
11650 -8.178 -7.587 -7.658 5.106 -2.552 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
11649 -8.178 -7.587 -7.658 5.106 -2.552 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
11648 -8.178 -7.587 -7.658 5.106 -2.552 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
11647 -8.178 -7.587 -7.658 5.106 -2.552 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
11646 -29.490 -30.141 -31.019 0.000 -31.019 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
11623 -81.034 -80.690 -82.855 55.285 -27.569 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
11622 -81.034 -80.690 -82.855 55.285 -27.569 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
11621 -81.034 -80.690 -82.855 55.285 -27.569 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
11620 -81.034 -80.690 -82.855 55.285 -27.569 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
11577 -29.404 -29.961 -31.907 43.171 11.264 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + water xc{pbe0}"
11575 -63.679 -61.671 -51.386 57.450 6.064 A + B --> AB "DNAN xc{pbe0} + hydroxide xc{pbe0} --> DNAN-5-OH- xc{pbe0}"
11571 155.338 157.577 171.338 0.000 171.338 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
11570 155.338 157.577 171.338 0.000 171.338 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
11552 -79.968 -79.705 -81.742 22.140 -59.602 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-1-O- solvation_type{COSMO-SMD:toluene} + CO solvation_type{COSMO-SMD:toluene}"
11551 -80.397 -80.138 -82.176 48.060 -34.116 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-O- solvation_type{COSMO-SMD:o-cresol} + CO solvation_type{COSMO-SMD:o-cresol}"
11550 -79.968 -79.705 -81.742 38.270 -43.472 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-1-O- solvation_type{COSMO-SMD:edc12} + CO solvation_type{COSMO-SMD:edc12}"
11549 -80.397 -80.138 -82.176 38.440 -43.736 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-O- solvation_type{COSMO-SMD:acetone} + CO solvation_type{COSMO-SMD:acetone}"
11548 -79.968 -79.705 -81.742 51.830 -29.912 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-1-O- solvation_type{COSMO-SMD:ethanol} + CO solvation_type{COSMO-SMD:ethanol}"
11547 -79.968 -79.705 -81.742 54.850 -26.892 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> DNAN-1-O- solvation_type{COSMO-SMD:methanol} + CO solvation_type{COSMO-SMD:methanol}"
11546 -79.968 -79.700 -81.824 56.590 -25.234 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-O- solvation_type{COSMO-SMD} + CO solvation_type{COSMO-SMD}"
11531 -30.679 -31.435 -33.271 50.580 17.309 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-6- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
11530 -23.694 -24.460 -25.985 43.170 17.185 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-5- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
11529 -27.526 -28.267 -30.315 41.740 11.425 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-3- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
11528 -24.769 -26.483 -27.699 53.020 25.321 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-0- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
11527 -48.322 -48.277 -49.717 27.830 -21.887 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-4-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
11526 -59.918 -59.577 -61.678 28.730 -32.948 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-2-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
11525 -33.615 -32.472 -23.189 58.010 34.821 A + B --> AB "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-6-OH- solvation_type{COSMO-SMD:ethanol}"
11524 -59.504 -57.274 -46.442 52.850 6.408 A + B --> AB "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-5-OH- solvation_type{COSMO-SMD:ethanol}"
11523 -54.382 -52.250 -41.927 46.700 4.773 A + B --> AB "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-3-OH- solvation_type{COSMO-SMD:ethanol}"
11522 -69.793 -68.011 -56.701 57.000 0.299 A + B --> AB "DNAN solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> DNAN-1-OH- solvation_type{COSMO-SMD:ethanol}"
11517 -57.131 -54.632 -42.518 0.000 -42.518 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0}"
11371 -30.679 -31.435 -33.271 34.870 1.599 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-6- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
11369 -23.694 -24.460 -25.985 28.620 2.635 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-5- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
11367 -27.526 -28.267 -30.315 26.750 -3.565 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-3- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
11365 -24.770 -26.383 -27.536 38.120 10.584 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-0- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
11364 -48.322 -48.277 -49.717 17.400 -32.317 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-4-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
11362 -59.918 -59.577 -61.678 17.690 -43.988 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-2-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
11361 -33.615 -32.472 -23.189 42.310 19.121 A + B --> AB "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-6-OH- solvation_type{COSMO-SMD:edc12}"
11360 -59.504 -57.274 -46.443 39.720 -6.723 A + B --> AB "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-5-OH- solvation_type{COSMO-SMD:edc12}"
11359 -54.382 -52.251 -41.928 35.210 -6.718 A + B --> AB "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-3-OH- solvation_type{COSMO-SMD:edc12}"
11358 -69.793 -68.011 -56.701 42.620 -14.081 A + B --> AB "DNAN solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> DNAN-1-OH- solvation_type{COSMO-SMD:edc12}"
11262 -30.633 -31.383 -33.219 47.220 14.001 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
11261 -30.633 -31.383 -33.219 34.890 1.671 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
11260 -23.649 -24.408 -25.934 40.810 14.876 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
11259 -23.649 -24.408 -25.933 28.420 2.487 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
11258 -27.480 -28.216 -30.263 40.190 9.927 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
11257 -27.480 -28.216 -30.263 26.140 -4.123 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
11256 -24.725 -26.332 -27.485 49.450 21.965 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
11255 -24.725 -26.332 -27.485 38.530 11.045 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
11254 -47.466 -47.418 -48.857 26.440 -22.417 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
11253 -47.466 -47.418 -48.857 17.260 -31.597 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
11252 -59.062 -58.717 -60.818 27.360 -33.458 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
11251 -59.062 -58.717 -60.818 17.170 -43.648 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
11250 -34.045 -32.905 -23.622 52.960 29.338 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-6-OH- solvation_type{COSMO-SMD:o-cresol}"
11249 -34.045 -32.905 -23.622 42.480 18.858 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-6-OH- solvation_type{COSMO-SMD:acetone}"
11248 -59.934 -57.707 -46.876 48.040 1.164 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-5-OH- solvation_type{COSMO-SMD:o-cresol}"
11247 -59.934 -57.707 -46.876 39.940 -6.936 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-5-OH- solvation_type{COSMO-SMD:acetone}"
11246 -54.812 -52.684 -42.361 43.060 0.699 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-3-OH- solvation_type{COSMO-SMD:o-cresol}"
11245 -54.812 -52.683 -42.360 35.590 -6.770 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-3-OH- solvation_type{COSMO-SMD:acetone}"
11244 -70.222 -68.444 -57.134 51.810 -5.324 A + B --> AB "DNAN solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> DNAN-1-OH- solvation_type{COSMO-SMD:o-cresol}"
11243 -70.222 -68.444 -57.134 42.910 -14.224 A + B --> AB "DNAN solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> DNAN-1-OH- solvation_type{COSMO-SMD:acetone}"
11230 6.412 6.267 5.535 0.000 5.535 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
10948 1.278 0.806 -3.211 17.177 13.966 A + B + CD --> AC + BD "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
10947 1.278 0.806 -3.211 17.177 13.966 A + B + CD --> AC + BD "O[Na] + COc1ccc(N(=O)=O)cc1N(=O)=O --> COc1ccc(N(=O)=O)c([Na])c1N(=O)=O + O"
10904 -5.844 -5.606 -5.712 0.000 -5.712 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
10891 0.137 0.250 0.904 -0.392 0.511 AB + C --> AC + B "DNAN xc{pbe0} --> CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O xc{pbe0}"
10889 -22.935 -24.523 -25.486 0.000 -25.486 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
10888 -35.491 -33.696 -23.503 0.000 -23.503 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O theory{pspw4} xc{pbe0}"
10860 -17.974 -19.565 -20.600 20.946 0.346 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
10859 -17.974 -19.565 -20.600 20.946 0.346 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
10858 -17.974 -19.565 -20.600 20.946 0.346 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
10857 -17.974 -19.565 -20.600 20.946 0.346 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe0} + C[O-] xc{pbe0}"
10856 -19.417 -21.581 -22.351 21.912 -0.439 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
10855 -19.417 -21.581 -22.351 21.912 -0.439 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
10854 -19.417 -21.581 -22.351 21.912 -0.439 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
10853 -19.417 -21.581 -22.351 21.912 -0.439 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{pbe} + C[O-] xc{pbe}"
10852 -14.948 -16.066 -17.605 19.986 2.381 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
10851 -14.948 -16.066 -17.605 19.986 2.381 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
10850 -14.948 -16.066 -17.605 19.986 2.381 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
10849 -14.948 -16.066 -17.605 19.986 2.381 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 xc{m06-2x} + C[O-] xc{m06-2x}"
10848 -81.034 -80.689 -82.873 55.346 -27.527 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 xc{pbe0} + CO xc{pbe0}"
10847 -41.026 -36.551 -13.869 23.866 9.997 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe0}"
10846 -34.958 -31.199 -7.580 24.178 16.598 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{pbe}"
10845 -48.742 -43.693 -21.886 23.049 1.163 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{m06-2x}"
10844 -27.130 -22.829 -0.147 23.579 23.432 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1=C(N(=O)=O)C(O)[C-](N(=O)=O)C(O)[CH-]1 xc{b3lyp}"
10843 -26.927 -24.011 -3.278 34.585 31.307 AB + C + D --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe0}"
10842 -23.061 -20.686 0.456 31.766 32.223 AB + C + D --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{pbe}"
10841 -32.587 -28.825 -7.011 35.096 28.085 AB + C + D --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{m06-2x}"
10840 -51.823 -49.721 -29.994 37.232 7.238 AB + C + D --> CABD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1(O)C(N(=O)=O)=C[C-](N(=O)=O)[CH-]C1O xc{b3lyp}"
10839 -17.846 -14.752 6.884 36.819 43.703 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe0}"
10838 -16.596 -14.332 6.318 37.503 43.821 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{pbe}"
10837 -23.385 -19.665 1.728 36.795 38.523 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{m06-2x}"
10836 -4.980 -2.164 19.290 38.623 57.913 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1(O)[CH-]C(O)[C-](N(=O)=O)C=C1N(=O)=O xc{b3lyp}"
10835 -47.166 -43.688 -22.272 25.628 3.356 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
10834 -42.006 -39.432 -18.151 26.919 8.768 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
10833 -54.709 -50.918 -29.567 24.745 -4.822 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
10832 -33.697 -30.455 -9.091 25.621 16.530 A + BCD + E --> ABCDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> COC1(O)C=C[C-](N(=O)=O)C(O)[C-]1N(=O)=O xc{b3lyp}"
10702 -35.632 -33.806 -24.177 0.000 -24.177 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> DNAN-6-OH- theory{pspw4} xc{pbe0}"
9641 22.456 24.331 36.493 0.894 37.387 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
9640 22.456 24.331 36.493 0.894 37.387 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
8920 -35.138 -33.622 -22.810 0.000 -22.810 A + B --> AB "DNAN theory{pspw4} + [OH-] theory{pspw4} --> DNAN-6-OH- theory{pspw4}"
8062 -67.930 -65.859 -53.968 0.000 -53.968 A + B --> AB "DNAN theory{pspw4} + [OH-] theory{pspw4} --> DNAN-1-OH- theory{pspw4}"
8061 163.798 165.730 177.250 -124.788 52.462 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
8060 163.798 165.730 177.250 -124.788 52.462 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
8052 -23.686 -24.526 -25.297 44.458 19.160 AB + C --> AC + B "DNAN xc{pbe} + [OH-] xc{pbe} --> DNAN-5- xc{pbe} + water xc{pbe}"
8047 149.547 151.096 163.226 -119.869 43.357 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
8046 149.547 151.096 163.226 -119.869 43.357 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
8028 -0.375 -0.119 -1.715 -3.491 -5.206 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH] --> COc1ccc(N(=O)=O)[c]c1N(=O)=O + O"
8027 -18.594 -19.130 -20.298 -2.420 -22.717 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH] --> [CH2]Oc1ccc(N(=O)=O)cc1N(=O)=O + O"
8012 0.184 0.297 0.928 -0.415 0.513 AB + C --> AC + B "DNAN xc{pbe0} --> CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O xc{pbe0}"
7993 -8.730 -8.405 -8.227 4.914 -3.314 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
7992 -8.730 -8.405 -8.227 4.914 -3.314 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
7991 -8.730 -8.405 -8.227 4.914 -3.314 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
7990 -8.730 -8.405 -8.227 4.914 -3.314 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
7921 -32.687 -34.190 -35.338 54.440 19.102 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + water xc{pbe}"
7906 92.691 90.713 85.542 -0.633 84.909 AB + C --> AC + B "DNAN xc{pbe} --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O xc{pbe}"
7905 -27.261 -28.062 -29.371 42.932 13.562 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + water xc{pbe}"
7887 18.489 20.523 32.502 2.233 34.735 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
7886 18.489 20.523 32.502 2.233 34.735 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
7866 22.140 23.888 36.405 4.249 40.654 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
7865 22.140 23.888 36.405 4.249 40.654 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
7864 55.693 56.564 67.599 4.116 71.715 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
7863 55.693 56.564 67.599 4.116 71.715 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
7862 -33.733 -34.517 -36.395 53.241 16.846 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
7772 165.023 167.229 178.992 -124.773 54.219 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
7771 165.023 167.229 178.992 -124.773 54.219 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
7770 150.356 152.190 164.344 -120.164 44.180 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
7769 150.356 152.190 164.344 -120.164 44.180 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
7761 24.417 26.704 39.074 0.677 39.751 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
7760 24.417 26.704 39.074 0.677 39.751 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
7759 19.608 21.995 33.903 2.367 36.269 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
7758 19.608 21.995 33.903 2.367 36.269 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
7757 18.158 19.820 31.912 5.797 37.710 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
7756 18.158 19.820 31.912 5.797 37.710 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
7720 23.943 26.230 39.324 3.871 43.195 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
7719 23.943 26.230 39.324 3.871 43.195 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
7699 -5.764 -5.743 -6.525 5.594 -0.931 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
7583 -8.178 -7.586 -7.676 5.106 -2.570 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7582 -8.178 -7.586 -7.676 5.106 -2.570 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7581 -8.178 -7.586 -7.676 5.106 -2.570 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7580 -8.178 -7.586 -7.676 5.106 -2.570 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7554 6.124 5.767 4.610 4.349 8.958 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
7453 -29.404 -29.961 -31.907 43.231 11.324 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + water xc{pbe0}"
7452 -25.739 -26.277 -28.194 44.911 16.716 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
7451 -25.064 -26.552 -27.943 56.302 28.359 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
7443 -32.608 -33.114 -34.241 53.041 18.800 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
7319 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
7318 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
7317 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
7316 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
7303 -48.856 -47.841 -49.529 8.525 -41.004 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
7227 104.895 102.681 101.475 -1.600 99.875 AB + C --> AC + B "DNAN xc{pbe0} --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O xc{pbe0}"
7041 -8.178 -7.584 -7.675 5.066 -2.609 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7040 -8.178 -7.584 -7.675 5.066 -2.609 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7039 -8.178 -7.584 -7.675 5.066 -2.609 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7038 -8.178 -7.584 -7.675 5.066 -2.609 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
7025 -8.194 -8.103 -12.632 2.820 -9.812 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O[Na] solvation_type{COSMO-SMD:toluene} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 solvation_type{COSMO-SMD:toluene} + CO[Na] solvation_type{COSMO-SMD:toluene}"
7024 -8.194 -8.103 -12.632 2.820 -9.812 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O[Na] solvation_type{COSMO-SMD:toluene} --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 solvation_type{COSMO-SMD:toluene} + CO[Na] solvation_type{COSMO-SMD:toluene}"
6939 -30.679 -31.430 -33.353 56.400 23.047 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
6938 -27.525 -28.265 -30.400 47.340 16.940 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
6937 -24.770 -26.378 -27.618 58.540 30.922 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
6936 -33.615 -32.467 -23.271 62.780 39.509 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O solvation_type{COSMO-SMD}"
6935 -48.322 -48.273 -49.800 31.300 -18.500 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
6934 -59.918 -59.573 -61.761 32.070 -29.691 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
6933 -59.504 -57.269 -46.524 56.930 10.406 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
6932 -54.382 -52.246 -42.010 50.450 8.440 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 solvation_type{COSMO-SMD}"
6910 327.675 322.530 327.502 -288.256 39.247 AB + C --> AC + B "DNAN + water --> CO[C]1(=C(C=C(C=C1)N(=O)=O)N(=O)=O)O ^{-1} + [H] ^{1}"
6897 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
6896 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
6895 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
6894 -8.040 -7.503 -7.411 4.802 -2.609 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
6873 186.325 187.713 198.483 -118.820 79.663 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6872 186.325 187.713 198.483 -118.820 79.663 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6871 -41.367 -39.933 -30.176 60.660 30.484 A + B --> AB "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6865 -7.718 -7.722 -8.653 3.260 -5.393 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene} --> O=NO solvation_type{COSMO-SMD:toluene} + COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD:toluene}"
6862 -32.168 -32.233 -37.190 6.432 -30.758 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + O[Na] --> COc1ccc(O)cc1N(=O)=O + O=NO[Na]"
6859 55.693 56.566 67.601 4.066 71.666 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
6858 55.693 56.566 67.601 4.066 71.666 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{pbe}"
6857 68.035 70.077 81.664 4.149 85.812 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{m06-2x}"
6856 68.035 70.077 81.664 4.149 85.812 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{m06-2x}"
6855 67.972 68.825 79.989 4.079 84.068 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
6854 67.972 68.825 79.989 4.079 84.068 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C(N(=O)=O)[CH-]C([N+](=O)O)=CC1O xc{b3lyp}"
6849 24.631 26.791 39.339 0.000 39.339 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
6848 24.631 26.791 39.339 0.000 39.339 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
6847 23.943 26.232 39.326 3.830 43.156 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
6846 23.943 26.232 39.326 3.830 43.156 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe0}"
6845 22.139 23.890 36.407 4.198 40.605 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
6844 22.139 23.890 36.407 4.198 40.605 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{pbe}"
6843 22.963 26.289 38.951 3.444 42.395 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{m06-2x}"
6842 22.963 26.289 38.951 3.444 42.395 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O xc{m06-2x}"
6841 22.456 24.333 36.494 0.844 37.338 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
6840 22.456 24.333 36.494 0.844 37.338 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe}"
6839 25.000 27.289 39.960 0.000 39.960 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 theory{pspw4} xc{pbe}"
6838 25.000 27.289 39.960 0.000 39.960 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 theory{pspw4} xc{pbe}"
6837 24.417 26.705 39.076 0.636 39.712 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
6836 24.417 26.705 39.076 0.636 39.712 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{pbe0}"
6835 24.129 27.131 38.883 0.677 39.560 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{m06-2x}"
6834 24.129 27.131 38.883 0.677 39.560 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1 xc{m06-2x}"
6833 20.571 22.824 35.107 0.000 35.107 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 theory{pspw4} xc{pbe}"
6832 20.571 22.824 35.107 0.000 35.107 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 theory{pspw4} xc{pbe}"
6831 19.608 21.996 33.904 2.326 36.230 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
6830 19.608 21.996 33.904 2.326 36.230 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe0}"
6829 18.489 20.525 32.504 2.183 34.687 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
6828 18.489 20.525 32.504 2.183 34.687 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{pbe}"
6827 18.332 21.519 34.055 2.636 36.691 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{m06-2x}"
6826 18.332 21.519 34.055 2.636 36.691 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{m06-2x}"
6825 18.158 19.821 31.914 5.757 37.670 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
6824 18.158 19.821 31.914 5.757 37.670 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
6823 15.818 18.332 30.959 5.654 36.612 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
6822 15.818 18.332 30.959 5.654 36.612 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
6798 372.288 363.781 356.666 -293.117 63.549 AB --> A + B "DNAN --> [CH2]Oc1ccc(cc1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
6797 372.288 363.781 356.666 -293.117 63.549 AB --> A + B "DNAN --> [CH2]Oc1ccc(cc1N(=O)=O)N(=O)=O ^{-1} + [H] ^{1}"
6788 -17.974 -19.565 -20.600 20.946 0.346 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
6787 -19.417 -21.581 -22.351 21.912 -0.439 AB + C --> AC + B "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> C[O] ^{-1} xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe}"
6777 -8.730 -8.403 -8.226 4.863 -3.362 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
6776 -8.730 -8.403 -8.226 4.863 -3.362 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
6775 -8.730 -8.403 -8.226 4.863 -3.362 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
6774 -8.730 -8.403 -8.226 4.863 -3.362 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
6731 1.038 1.140 1.779 0.741 2.520 AB + C --> AC + B "DNAN xc{pbe} --> CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O xc{pbe}"
6633 -23.694 -24.455 -26.067 48.490 22.423 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
6632 -30.679 -31.435 -33.271 20.270 -13.001 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
6631 -23.694 -24.460 -25.985 16.920 -9.065 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
6630 -27.526 -28.267 -30.314 15.840 -14.474 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
6629 -24.770 -26.383 -27.534 22.910 -4.624 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + [OH-] solvation_type{COSMO-SMD:toluene} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene}"
6619 -81.034 -80.689 -82.873 55.346 -27.527 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
6618 -81.034 -80.689 -82.873 55.346 -27.527 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
6617 -81.034 -80.689 -82.873 55.346 -27.527 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
6616 -81.034 -80.689 -82.873 55.346 -27.527 AB + CD --> AD + BC "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe0}"
6615 -78.992 -76.785 -65.942 61.369 -4.573 A + B --> AB "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{m06-2x}"
6614 -76.464 -74.621 -63.481 60.988 -2.493 A + B --> AB "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{pbe0}"
6613 -74.247 -72.863 -61.743 60.247 -1.495 A + B --> AB "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1} xc{pbe}"
6612 -62.276 -59.304 -47.030 0.000 -47.030 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-5-OH- theory{pspw4} xc{pbe0}"
6609 -33.615 -32.472 -23.189 24.990 1.801 A + B --> AB "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-6-OH- solvation_type{COSMO-SMD:toluene}"
6608 -59.504 -57.274 -46.443 23.570 -22.873 A + B --> AB "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-5-OH- solvation_type{COSMO-SMD:toluene}"
6607 -54.382 -52.251 -41.928 21.570 -20.358 A + B --> AB "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-3-OH- solvation_type{COSMO-SMD:toluene}"
6606 -66.879 -64.066 -52.839 53.356 0.517 A + B --> AB "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{m06-2x}"
6605 -64.479 -62.119 -51.350 52.298 0.948 A + B --> AB "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe0}"
6604 -62.807 -60.721 -49.881 51.277 1.396 A + B --> AB "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> COC1=CC=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-1} xc{pbe}"
6586 -69.793 -68.011 -56.701 25.320 -31.381 A + B --> AB "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-1-OH- solvation_type{COSMO-SMD:toluene}"
6572 -48.322 -48.277 -49.717 10.190 -39.527 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-4-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
6569 -59.918 -59.577 -61.678 10.080 -51.598 AB + C --> AC + B "DNAN solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> DNAN-2-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
6568 6.270 6.158 4.862 0.000 4.862 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
6567 -26.652 -27.597 -30.297 0.000 -30.297 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
6564 63.343 64.233 76.209 5.806 82.014 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C([N+](=O)O)[CH-]C(N(=O)=O)=CC1O"
6563 63.343 64.233 76.209 5.806 82.014 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C([N+](=O)O)[CH-]C(N(=O)=O)=CC1O"
6562 28.704 30.818 44.047 4.035 48.081 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O"
6561 28.704 30.818 44.047 4.035 48.081 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=CC(O)C([N+](=O)O)=C[C-]1N(=O)=O"
6560 29.203 31.359 43.755 0.778 44.533 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C(N(=O)=O)C(O)/C(=N(=O)\O)C=C1"
6559 29.203 31.359 43.755 0.778 44.533 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COC1=C(N(=O)=O)C(O)/C(=N(=O)\O)C=C1"
6487 194.205 193.796 193.476 -125.340 68.136 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6486 195.622 194.813 193.986 -124.560 69.426 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6485 195.084 194.472 194.561 -125.320 69.241 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6484 199.312 198.929 198.931 -132.290 66.641 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6483 202.607 201.788 201.272 -132.230 69.042 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6482 201.952 201.308 200.596 -133.040 67.556 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6481 194.770 194.474 193.643 -134.190 59.453 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6480 198.775 197.980 196.942 -133.430 63.512 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6479 198.288 197.629 196.879 -134.800 62.079 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6478 207.168 205.773 205.948 -124.570 81.378 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6477 201.532 199.833 199.609 -122.390 77.219 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6476 202.628 201.042 200.908 -122.780 78.128 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6475 2.182 2.735 2.311 4.380 6.691 EA + BCD --> AB + CDE "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6474 3.879 3.577 3.308 5.400 8.708 EA + BCD --> AB + CDE "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6473 6.200 5.958 5.678 4.680 10.358 EA + BCD --> AB + CDE "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6472 -9.066 -8.839 -9.880 5.940 -3.940 EA + BCD --> AB + CDE "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6471 -7.718 -7.722 -8.653 6.320 -2.333 EA + BCD --> AB + CDE "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6470 -5.764 -5.744 -6.595 5.740 -0.855 EA + BCD --> AB + CDE "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6469 185.493 187.434 198.401 -117.430 80.971 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6468 185.493 187.434 198.401 -117.430 80.971 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6467 192.686 193.776 204.068 -117.410 86.658 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6466 192.686 193.776 204.068 -117.410 86.658 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6465 159.822 162.545 174.890 -122.940 51.950 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6464 159.822 162.545 174.890 -122.940 51.950 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6463 166.797 168.974 180.814 -123.140 57.674 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6462 166.797 168.974 180.814 -123.140 57.674 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6461 160.953 163.238 175.153 -123.230 51.923 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6460 160.953 163.238 175.153 -123.230 51.923 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6459 165.135 167.712 179.719 -128.510 51.209 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6458 165.135 167.712 179.719 -128.510 51.209 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6457 171.919 173.997 185.329 -129.500 55.829 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6456 171.919 173.997 185.329 -129.500 55.829 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6455 166.008 168.215 179.494 -129.270 50.224 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6454 166.008 168.215 179.494 -129.270 50.224 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6453 147.540 149.669 162.185 -118.740 43.445 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6452 147.540 149.669 162.185 -118.740 43.445 A + B + CD --> AC + BD "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6451 156.508 158.242 170.515 -118.700 51.815 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6450 156.508 158.242 170.515 -118.700 51.815 A + B + CD --> AC + BD "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6449 150.356 152.131 164.488 -118.790 45.698 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6448 150.356 152.131 164.488 -118.790 45.698 A + B + CD --> AC + BD "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6447 -34.882 -35.171 -36.497 54.580 18.083 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6446 -30.679 -31.435 -33.271 54.310 21.039 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6445 -32.608 -33.173 -34.097 54.160 20.063 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6444 -29.774 -30.038 -31.042 47.630 16.588 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6443 -23.694 -24.460 -25.985 46.640 20.655 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6442 -25.739 -26.337 -28.062 46.440 18.378 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6441 -34.316 -34.493 -36.331 45.730 9.399 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6440 -27.526 -28.267 -30.314 45.440 15.126 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6439 -29.404 -30.017 -31.780 44.680 12.900 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6438 -21.918 -23.194 -24.026 55.350 31.324 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH-] xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} solvation_type{COSMO-SMD:methanol} + O xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6437 -24.769 -26.414 -27.647 56.480 28.833 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH-] xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} solvation_type{COSMO-SMD:methanol} + O xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6436 -25.064 -26.603 -27.751 56.700 28.949 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + [OH-] xc{pbe0} solvation_type{COSMO-SMD:methanol} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} solvation_type{COSMO-SMD:methanol} + O xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6435 -52.548 -51.815 -53.485 30.680 -22.805 AB + C --> AC + B "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6434 -48.322 -48.277 -49.717 30.640 -19.077 AB + C --> AC + B "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrite xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6433 -47.730 -47.676 -49.174 30.460 -18.714 AB + C --> AC + B "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6432 -63.796 -63.389 -65.676 32.240 -33.436 AB + C --> AC + B "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6431 -59.918 -59.577 -61.678 31.560 -30.118 AB + C --> AC + B "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrite xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6430 -59.694 -59.378 -61.447 31.520 -29.927 AB + C --> AC + B "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6429 -43.593 -41.533 -31.573 62.490 30.917 A + B --> AB "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6428 -33.615 -32.472 -23.189 61.460 38.271 A + B --> AB "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-6-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6427 -69.265 -66.421 -55.084 56.980 1.896 A + B --> AB "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6426 -59.504 -57.274 -46.443 55.730 9.287 A + B --> AB "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6425 -66.739 -64.408 -53.505 56.250 2.745 A + B --> AB "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-5-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6424 -63.952 -61.255 -50.255 51.410 1.155 A + B --> AB "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6423 -54.382 -52.250 -41.927 49.370 7.443 A + B --> AB "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6422 -61.683 -59.431 -49.165 50.210 1.045 A + B --> AB "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-3-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6421 -81.547 -79.298 -67.789 61.180 -6.609 A + B --> AB "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6420 -69.793 -68.006 -56.742 60.170 3.428 A + B --> AB "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6419 -77.335 -75.514 -64.171 60.690 -3.481 A + B --> AB "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-1-OH- xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6381 170.042 172.429 184.973 0.000 184.973 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
6380 170.042 172.429 184.973 0.000 184.973 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
6379 155.197 157.467 170.665 0.000 170.665 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
6378 155.197 157.467 170.665 0.000 170.665 A + B + CD --> AC + BD "DNAN theory{pspw4} xc{pbe0} + 2 water theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0} + [OH3+] theory{pspw4} xc{pbe0}"
6377 -29.632 -30.251 -31.692 0.000 -31.692 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
6376 -22.395 -23.324 -24.639 0.000 -24.639 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
6371 -23.076 -24.633 -26.160 0.000 -26.160 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0}"
6370 -45.463 -45.259 -47.752 0.000 -47.752 AB + C --> AC + B "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
6368 -69.793 -68.006 -56.783 61.140 4.357 A + B --> AB "DNAN solvation_type{COSMO-SMD} + hydroxide solvation_type{COSMO-SMD} --> DNAN-1-OH- solvation_type{COSMO-SMD}"
6346 12.595 10.045 5.949 14.505 20.454 AB + C --> AC + B "DNAN + chloride ^{-1} --> COc1ccc(cc1N(=O)=O)Cl + O=[N]=O ^{-1}"
6187 -5.986 -5.716 -6.385 0.000 -6.385 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
6186 -9.066 -8.832 -9.875 5.833 -4.042 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=NO xc{m06-2x}"
6185 24.153 26.408 38.450 2.288 40.738 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{b3lyp}"
6184 24.153 26.408 38.450 2.288 40.738 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1=C([N+](=O)O)C(O)[C-](N(=O)=O)C=C1 xc{b3lyp}"
6183 23.239 24.788 36.781 5.879 42.660 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
6182 23.239 24.788 36.781 5.879 42.660 A + B + CD --> AC + BD "COc1ccc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> COC1(O)C=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
6179 -20.562 -21.555 -22.251 0.000 -22.251 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + [OH-] theory{pspw4} xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe}"
6178 -57.796 -55.299 -44.457 0.000 -44.457 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + [OH-] theory{pspw4} xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
6177 -34.885 -35.172 -36.499 53.148 16.648 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
6176 -29.777 -30.039 -31.044 46.070 15.026 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
6175 -34.320 -34.495 -36.333 44.251 7.918 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
6174 -21.921 -23.196 -24.028 55.500 31.472 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
6173 -41.367 -39.874 -30.317 61.093 30.776 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{pbe0}"
6172 -42.089 -40.961 -30.979 59.433 28.454 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{pbe}"
6171 -43.596 -41.534 -31.575 62.890 31.315 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O xc{m06-2x}"
6170 -64.567 -62.422 -50.556 56.245 5.689 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
6169 -69.291 -66.487 -55.263 57.559 2.296 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
5874 -16.423 -18.134 -18.974 20.201 1.227 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
5873 -16.423 -18.134 -18.974 20.201 1.227 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
5872 -16.423 -18.134 -18.974 20.201 1.227 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
5871 -16.423 -18.134 -18.974 20.201 1.227 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
5851 97.078 94.906 89.752 -0.912 88.839 AB + C --> AC + B "DNAN --> CO[N](=O)(=O)c1cc[c]c(c1)N(=O)=O"
5838 -80.398 -80.059 -82.245 55.413 -26.832 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
5837 -80.398 -80.059 -82.245 55.413 -26.832 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
5836 -80.398 -80.059 -82.245 55.413 -26.832 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
5835 -80.398 -80.059 -82.245 55.413 -26.832 AB + CD --> AD + BC "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> CO xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{m06-2x}"
5834 -80.515 -80.235 -82.374 54.446 -27.928 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
5833 -80.515 -80.235 -82.374 54.446 -27.928 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
5832 -80.515 -80.235 -82.374 54.446 -27.928 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
5831 -80.515 -80.235 -82.374 54.446 -27.928 AB + CD --> AD + BC "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> CO xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} xc{pbe}"
5824 -14.948 -16.066 -17.605 19.986 2.381 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> C[O] ^{-1} xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x}"
5823 -16.423 -18.134 -18.974 20.201 1.227 AB + C --> AC + B "DNAN xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> C[O] ^{-1} xc{b3lyp} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp}"
5822 -17.974 -19.530 -20.653 22.915 2.263 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
5821 -19.417 -21.579 -22.381 24.162 1.782 AB + C --> AC + B "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> C[O] ^{-1} xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe}"
5772 165.132 167.711 179.717 -129.494 50.223 A + B + CD --> AC + BD "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-3-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
5771 165.132 167.711 179.717 -129.494 50.223 A + B + CD --> AC + BD "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-3-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
5770 170.346 172.136 183.812 -124.633 59.179 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
5769 170.346 172.136 183.812 -124.633 59.179 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-3-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
5768 165.023 167.241 179.004 -124.854 54.150 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
5767 165.023 167.241 179.004 -124.854 54.150 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-3-OH- xc{pbe0} + [OH3+] xc{pbe0}"
5766 163.798 165.736 177.256 -124.889 52.367 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
5765 163.798 165.736 177.256 -124.889 52.367 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-3-OH- xc{pbe} + [OH3+] xc{pbe}"
5764 168.142 170.371 182.327 0.000 182.327 A + B + CD --> AC + BD "DNAN theory{pspw4} + 2 water theory{pspw4} --> DNAN-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
5763 168.142 170.371 182.327 0.000 182.327 A + B + CD --> AC + BD "DNAN theory{pspw4} + 2 water theory{pspw4} --> DNAN-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
5762 147.537 149.667 162.183 -120.025 42.159 A + B + CD --> AC + BD "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-1-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
5761 147.537 149.667 162.183 -120.025 42.159 A + B + CD --> AC + BD "DNAN xc{m06-2x} + 2 water xc{m06-2x} --> DNAN-1-OH- xc{m06-2x} + [OH3+] xc{m06-2x}"
5760 156.509 158.242 170.452 -119.713 50.739 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
5759 156.509 158.242 170.452 -119.713 50.739 A + B + CD --> AC + BD "DNAN xc{b3lyp} + 2 water xc{b3lyp} --> DNAN-1-OH- xc{b3lyp} + [OH3+] xc{b3lyp}"
5758 150.356 152.202 164.356 -120.245 44.111 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
5757 150.356 152.202 164.356 -120.245 44.111 A + B + CD --> AC + BD "DNAN xc{pbe0} + 2 water xc{pbe0} --> DNAN-1-OH- xc{pbe0} + [OH3+] xc{pbe0}"
5756 149.547 151.102 163.232 -119.970 43.262 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
5755 149.547 151.102 163.232 -119.970 43.262 A + B + CD --> AC + BD "DNAN xc{pbe} + 2 water xc{pbe} --> DNAN-1-OH- xc{pbe} + [OH3+] xc{pbe}"
5754 -28.262 -29.076 -29.907 0.000 -29.907 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
5753 -17.666 -18.502 -19.123 0.000 -19.123 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
5752 -28.329 -30.115 -32.180 0.000 -32.180 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
5751 -43.043 -42.624 -44.634 0.000 -44.634 AB + C --> AC + B "DNAN theory{pspw4} + hydroxide theory{pspw4} --> DNAN-4-OH theory{pspw4} + nitrite theory{pspw4}"
5750 -57.719 -57.132 -58.999 0.000 -58.999 AB + C --> AC + B "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-2-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
5749 -57.273 -54.742 -43.191 0.000 -43.191 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-3-OH- theory{pspw4} xc{pbe0}"
5748 -72.117 -69.703 -57.500 0.000 -57.500 A + B --> AB "DNAN theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> DNAN-1-OH- theory{pspw4} xc{pbe0}"
5716 -32.608 -33.116 -34.242 53.081 18.839 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
5715 -33.733 -34.519 -36.397 53.292 16.895 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
5714 -63.679 -61.671 -51.386 57.510 6.124 A + B --> AB "DNAN xc{pbe0} + hydroxide xc{pbe0} --> DNAN-5-OH- xc{pbe0}"
5713 -60.780 -58.900 -48.404 55.316 6.912 A + B --> AB "DNAN xc{pbe} + hydroxide xc{pbe} --> DNAN-3-OH- xc{pbe}"
5707 -24.769 -26.422 -27.362 55.928 28.566 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O + O"
5604 -10.139 -11.298 -14.431 5.888 -8.543 AB + C --> AC + B "DNAN + [SH-] ^{-1} --> COc1ccc(cc1N(=O)=O)S + O=[N]=O ^{-1}"
5031 -5.000 -4.862 -5.961 0.000 -5.961 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
4998 1.681 1.992 0.870 2.282 3.152 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
4948 3.957 3.554 2.502 0.000 2.502 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
4922 4.049 4.090 3.204 0.000 3.204 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> COc1ccc(cc1N(=O)=O)O theory{pspw4} + ON=O theory{pspw4}"
4878 2.020 1.676 0.568 3.183 3.750 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
4829 -27.525 -28.340 -30.170 44.284 14.114 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O + O"
4813 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
4812 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
4811 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
4810 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
4289 -6.353 -6.386 -7.226 6.284 -0.941 EA + BCD --> AB + CDE "DNAN theory{ccsd(t)} + water theory{ccsd(t)} --> DNAN-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
4287 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
4286 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
4285 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
4284 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
3947 -25.064 -26.554 -27.944 56.342 28.398 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
3946 -32.687 -34.191 -35.339 54.490 19.151 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> [CH2-]Oc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + water xc{pbe}"
3945 -27.261 -28.064 -29.372 42.983 13.610 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + water xc{pbe}"
3944 -29.404 -29.962 -31.908 43.272 11.364 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + water xc{pbe0}"
3943 -25.739 -26.278 -28.196 44.951 16.756 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide xc{pbe0} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + water xc{pbe0}"
3942 -23.686 -24.528 -25.299 44.508 19.209 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + water xc{pbe}"
3938 0.003 0.028 0.779 -0.219 0.560 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O --> CO[N-](=O)(=O)c1cc(N(=O)=O)cc[c+]1"
3927 327.265 322.197 327.223 -288.335 38.888 AB + C --> AC + B "DNAN + water --> DNAN-1-OH- + [H+]"
3322 -51.686 -49.807 -39.568 49.400 9.832 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{blyp} + [OH-] xc{blyp} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{blyp}"
3321 -63.955 -61.256 -50.257 51.879 1.622 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{m06-2x}"
3309 -53.496 -51.241 -40.292 0.000 -40.292 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 theory{pspw4}"
3308 -62.669 -60.416 -49.667 56.291 6.624 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1 xc{pbe0}"
3301 -81.550 -79.300 -67.791 61.348 -6.442 A + B --> AB "DNAN theory{dft} xc{m06-2x} + hydroxide theory{dft} xc{m06-2x} --> DNAN-1-OH- theory{dft} xc{m06-2x}"
3300 -77.335 -75.455 -64.315 60.900 -3.415 A + B --> AB "DNAN theory{dft} xc{pbe0} + hydroxide theory{dft} xc{pbe0} --> DNAN-1-OH- theory{dft} xc{pbe0}"
3299 -75.031 -73.534 -62.428 60.235 -2.193 A + B --> AB "DNAN theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> DNAN-1-OH- theory{dft} xc{pbe}"
3298 -16.423 -18.057 -18.958 22.661 3.703 AB + C --> AC + B "DNAN + hydroxide --> C[O-] + 2,4-dinitrophenol"
3297 -79.968 -79.715 -81.709 54.651 -27.058 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
3296 -79.968 -79.715 -81.709 54.651 -27.058 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
3295 -79.968 -79.715 -81.709 54.651 -27.058 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
3294 -79.968 -79.715 -81.709 54.651 -27.058 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> CO + O=N(=O)c1ccc([O-])c(N(=O)=O)c1"
3293 -16.423 -18.057 -18.958 22.661 3.703 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
3292 -16.423 -18.057 -18.958 22.661 3.703 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
3291 -16.423 -18.057 -18.958 22.661 3.703 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
3290 -16.423 -18.057 -18.958 22.661 3.703 AB + CD --> AD + BC "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C[O-]"
3269 -50.408 -49.820 -52.023 0.000 -52.023 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=N[O-] theory{pspw}"
3256 -52.681 -52.475 -55.673 0.000 -55.673 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=N[O-] theory{pspw4}"
3252 -53.049 -52.563 -54.929 28.742 -26.187 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
3240 -47.238 -47.176 -49.328 27.845 -21.483 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
3159 -7.717 -7.700 -8.425 6.334 -2.091 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
2763 3.058 1.945 -0.797 3.177 2.380 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2603 -48.856 -47.841 -49.529 8.585 -40.944 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
2589 -30.679 -31.509 -33.272 53.449 20.177 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O + O"
2445 -33.615 -32.511 -23.124 62.380 39.256 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O"
2417 6.831 6.733 5.658 0.000 5.658 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
2386 -8.975 -9.100 -10.121 5.094 -5.027 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2341 -7.303 -6.675 -6.944 0.000 -6.944 AB + CD --> AD + BC "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
2340 -7.303 -6.675 -6.944 0.000 -6.944 AB + CD --> AD + BC "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
2339 -7.303 -6.675 -6.944 0.000 -6.944 AB + CD --> AD + BC "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
2309 -6.036 -5.196 -5.682 5.177 -0.505 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
2308 -6.036 -5.196 -5.682 5.177 -0.505 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
2307 -6.036 -5.196 -5.682 5.177 -0.505 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
2302 -10.651 -10.697 -12.811 5.163 -7.648 AB + CD --> AD + BC "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
2301 -10.651 -10.697 -12.811 5.163 -7.648 AB + CD --> AD + BC "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
2300 -10.651 -10.697 -12.811 5.163 -7.648 AB + CD --> AD + BC "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
2295 -6.227 -5.926 -5.977 0.000 -5.977 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-2-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
2285 -8.089 -7.675 -8.233 0.000 -8.233 AB + CD --> AD + BC "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
2284 -8.089 -7.675 -8.233 0.000 -8.233 AB + CD --> AD + BC "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
2283 -8.089 -7.675 -8.233 0.000 -8.233 AB + CD --> AD + BC "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
2266 -5.588 -5.761 -7.836 0.000 -7.836 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> DNAN-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
2264 -8.178 -7.549 -7.728 7.035 -0.693 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
2263 -8.178 -7.549 -7.728 7.035 -0.693 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
2262 -8.178 -7.549 -7.728 7.035 -0.693 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
2237 6.124 5.769 4.611 4.308 8.919 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
2236 -8.639 -9.405 -12.210 4.621 -7.589 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2233 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
2232 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
2231 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
2222 -11.817 -0.553 5.405 8.151 13.556 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
2221 -11.817 -0.553 5.405 8.151 13.556 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
2220 -11.817 -0.553 5.405 8.151 13.556 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
2218 0.156 -0.128 -1.099 2.232 1.132 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2201 -8.730 -8.401 -8.255 7.114 -1.141 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
2200 -8.730 -8.401 -8.255 7.114 -1.141 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
2199 -8.730 -8.401 -8.255 7.114 -1.141 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
2194 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
2193 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
2192 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
1966 -5.764 -5.742 -6.524 5.554 -0.970 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
1797 69.792 68.006 56.806 -60.711 -3.905 AB --> A + B "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
1619 -6.036 -5.196 -5.682 5.177 -0.505 AB + CD --> AD + BC "DNAN xc{m06-2x} + water xc{m06-2x} --> 2,4-dinitrophenol xc{m06-2x} + methanol xc{m06-2x}"
1618 -8.089 -7.675 -8.233 0.000 -8.233 AB + CD --> AD + BC "DNAN theory{pspw4} + water theory{pspw4} --> 2,4-dinitrophenol theory{pspw4} + methanol theory{pspw4}"
1588 -8.040 -7.426 -7.395 7.262 -0.133 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
1460 -63.796 -63.387 -65.674 32.293 -33.381 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
1459 -56.524 -56.171 -58.111 30.682 -27.429 AB + C --> AC + B "DNAN xc{pbe} + hydroxide xc{pbe} --> DNAN-2-OH xc{pbe} + nitrite xc{pbe}"
1458 -113.421 -112.548 -114.628 56.938 -57.690 AB + C --> AC + B "DNAN basis{6-31G*} + hydroxide basis{6-31G*} --> DNAN-1-O- basis{6-31G*} + CO basis{6-31G*}"
1439 -52.973 -47.733 -40.110 -3.255 -43.365 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [H] --> COc1ccc(N(=O)=O)cc1[N](=O)O"
1254 -201.319 -195.271 -187.204 205.838 18.634 A + B --> AB "DNAN + [H+] ^{1} --> COc1ccc(cc1N(=[OH])=O)N(=O)=O ^{1}"
1191 -80.398 -80.059 -82.245 55.413 -26.832 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide xc{m06-2x} --> DNAN-1-O- xc{m06-2x} + CO xc{m06-2x}"
1190 -5.588 -5.761 -7.836 0.000 -7.836 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> DNAN-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
1185 -79.968 -79.715 -81.709 54.651 -27.058 AB + C --> AC + B "DNAN + hydroxide --> DNAN-1-O- + CO"
1181 -75.511 -75.371 -77.825 0.000 -77.825 AB + C --> AC + B "DNAN theory{pspw4} + hydroxide theory{pspw4} --> DNAN-1-O- theory{pspw4} + CO theory{pspw4}"
1180 -80.515 -80.235 -82.374 54.446 -27.928 AB + C --> AC + B "DNAN theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> DNAN-1-O- theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
1179 -75.535 -75.331 -77.663 0.000 -77.663 AB + C --> AC + B "DNAN theory{pspw4} + hydroxide theory{pspw4} --> DNAN-1-O- theory{pspw4} + CO theory{pspw4}"
1042 -57.326 -55.104 -44.208 51.759 7.552 A + B --> AB "DNAN + hydroxide ^{-1} --> COC1=C(N(=O)=O)[CH](=C(C=C1)N(=O)=O)O ^{-1}"
1028 -367.497 -362.443 -355.763 257.152 -0.011 A + B --> AB "DNAN + [H+] ^{1} + [SHE] --> COc1ccc(cc1N(=O)=O)N(=[OH])=O mult{2}"
832 -69.382 -67.673 -56.526 60.790 4.264 A + B --> AB "DNAN + hydroxide ^{-1} --> CO[C]1(=CC=C(C=C1N(=O)=O)N(=O)=O)O ^{-1}"
809 69.792 68.006 56.806 -60.711 -3.905 AB --> A + B "COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O --> COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-]"
808 -69.792 -68.006 -56.806 60.711 3.905 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1(O)C=C[C-](N(=O)=O)C=C1N(=O)=O"
807 -79.968 -79.709 -81.678 54.581 -27.097 AB + CD --> AD + BC "DNAN + hydroxide ^{-1} --> CO + O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1}"
787 -83.975 -83.091 -85.402 31.436 -53.966 AB + C --> AC + B "DNAN basis{6-31G*} + hydroxide basis{6-31G*} --> DNAN-2-OH basis{6-31G*} + nitrite basis{6-31G*}"
708 -6.353 -6.386 -7.226 6.284 -0.941 EA + BCD --> AB + CDE "DNAN theory{ccsd(t)} + water theory{ccsd(t)} --> DNAN-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
682 -8.040 -7.420 -7.368 7.182 -0.185 AB + CD --> AD + BC "COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] + O --> CO + [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O"
508 -5.685 -5.535 -6.734 0.000 -6.734 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=NO theory{pspw4}"
507 3.924 4.080 3.425 0.000 3.425 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> COc1ccc(cc1N(=O)=O)O theory{pspw4} + ON=O theory{pspw4}"
423 -9.258 -9.988 -10.873 0.000 -10.873 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw}"
422 -57.658 -57.492 -59.997 0.000 -59.997 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 theory{pspw} + CO theory{pspw}"
421 0.049 -0.817 -2.074 0.000 -2.074 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> O theory{pspw} + COc1c[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw}"
420 -4.859 -5.835 -7.687 0.000 -7.687 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O theory{pspw} + O theory{pspw}"
419 -14.584 -13.224 -1.862 0.000 -1.862 A + B --> AB "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-6-OH- theory{pspw}"
418 -35.999 -33.669 -22.608 0.000 -22.608 A + B --> AB "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-5-OH- theory{pspw}"
417 -34.893 -32.690 -22.020 0.000 -22.020 A + B --> AB "DNAN theory{pspw} + hydroxide theory{pspw} --> DNAN-3-OH- theory{pspw}"
414 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> CO theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + C1=C(C(=CC(=C1)[N](=O)=O)[N](=O)=O)O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
405 -23.694 -24.486 -26.138 45.470 19.331 AB + C --> AC + B "DNAN + hydroxide ^{-1} mult{1} --> COC1=C(C=C([C]=C1)[N](=O)=O)[N](=O)=O ^{-1} mult{1} + O"
374 -7.303 -6.675 -6.944 0.000 -6.944 AB + CD --> AD + BC "DNAN xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2,4-dinitrophenol xc{pbe0} theory{pspw} + methanol xc{pbe0} theory{pspw}"
373 -10.651 -10.697 -12.811 5.163 -7.648 AB + CD --> AD + BC "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe0} basis{6-31G*} + methanol xc{pbe0} basis{6-31G*}"
372 3.058 1.945 -0.797 3.177 2.380 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
371 -8.639 -9.405 -12.210 4.621 -7.589 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
367 -11.817 -0.553 5.405 8.151 13.556 AB + CD --> AD + BC "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2,4-dinitrophenol xc{pbe} basis{6-31G*} + methanol xc{pbe} basis{6-31G*}"
364 -8.200 -7.765 -8.232 0.000 -8.232 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw4} + water xc{pbe} theory{pspw4} --> 2,4-dinitrophenol xc{pbe} theory{pspw4} + methanol xc{pbe} theory{pspw4}"
350 -8.975 -9.100 -10.121 5.094 -5.027 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
349 0.156 -0.128 -1.099 2.232 1.132 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
346 -7.691 -7.350 -8.029 0.000 -8.029 AB + CD --> AD + BC "DNAN xc{pbe} theory{pspw} + water xc{pbe} theory{pspw} --> 2,4-dinitrophenol xc{pbe} theory{pspw} + methanol xc{pbe} theory{pspw}"
345 -8.730 -8.401 -8.255 7.114 -1.141 AB + CD --> AD + BC "DNAN xc{pbe} + water xc{pbe} --> 2,4-dinitrophenol xc{pbe} + methanol xc{pbe}"
344 -8.040 -7.420 -7.368 7.182 -0.185 AB + CD --> AD + BC "DNAN + water --> 2,4-dinitrophenol + methanol"
343 -8.178 -7.549 -7.728 7.035 -0.693 AB + CD --> AD + BC "DNAN xc{pbe0} + water xc{pbe0} --> 2,4-dinitrophenol xc{pbe0} + methanol xc{pbe0}"
340 6.831 6.733 5.658 0.000 5.658 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
339 6.124 5.769 4.611 4.308 8.919 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
338 -6.227 -5.926 -5.977 0.000 -5.977 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-2-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
337 -5.764 -5.742 -6.524 5.554 -0.970 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
144 -53.048 -52.560 -54.926 28.682 -26.244 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
143 -47.806 -47.868 -50.245 30.439 -19.806 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
142 -47.238 -47.176 -49.328 27.856 -21.472 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
141 -45.807 -45.784 -47.873 28.051 -19.822 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> COc1ccc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
140 -48.814 -48.810 -51.090 28.711 -22.379 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> COc1ccc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
139 -44.446 -44.443 -46.722 28.711 -18.011 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{mp2} + [OH-] theory{mp2} --> COc1ccc(O)cc1N(=O)=O theory{mp2} + O=N[O-] theory{mp2}"
45 -33.615 -32.511 -2.629 62.380 59.751 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)[CH-]C(N(=O)=O)=CC1O"
44 -59.504 -57.277 -46.406 56.987 10.581 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=CC(O)C(N(=O)=O)=C[C-]1N(=O)=O"
43 -55.955 -54.113 -43.445 55.791 12.345 A + B --> AB "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[CH-]1"
38 -30.679 -31.509 -13.240 53.449 40.209 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1[c-]cc(N(=O)=O)cc1N(=O)=O + O"
37 -23.694 -24.486 -6.066 45.470 39.404 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1c[c-]c(N(=O)=O)cc1N(=O)=O + O"
36 -27.525 -28.340 -10.029 44.284 34.255 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)[c-]c1N(=O)=O + O"
35 1.681 1.990 0.868 2.261 3.129 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
34 3.957 3.554 2.502 0.000 2.502 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
33 2.020 1.676 0.568 3.183 3.750 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
32 -7.717 -7.700 -8.425 6.334 -2.091 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
31 -5.000 -4.862 -5.961 0.000 -5.961 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
30 -56.524 -56.171 -58.111 30.693 -27.418 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> COc1ccc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
29 -59.694 -59.379 -61.380 31.684 -29.695 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> COc1ccc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
28 -52.778 -52.249 -54.571 0.000 -54.571 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=N[O-] theory{pspw4}"
27 -17.565 -16.990 -19.190 0.000 -19.190 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=N[O-] theory{pspw}"
26 -59.918 -59.555 -61.450 31.783 -29.668 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(N(=O)=O)cc1O + O=N[O-]"
25 -79.968 -79.709 -81.678 54.581 -27.097 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> O=N(=O)c1ccc([O-])c(N(=O)=O)c1 + CO"
24 -50.181 -50.178 -52.458 28.631 -23.827 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH-] --> COc1ccc(O)cc1N(=O)=O + O=N[O-]"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.