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 = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 80737
Use id=% instead of esmiles to print other entries.
mformula = C7H5N3O6
iupac = 2-methyl-1,3,5-trinitrobenzene
PubChem = 8376
PubChem LCSS = 8376
cas = 118-96-7
synonyms = 2,4,6-TRINITROTOLUENE; Trinitrotoluene; 118-96-7; Trotyl; Tritol; s-Trinitrotoluol; s-Trinitrotoluene; Tolite; 2-Methyl-1,3,5-trinitrobenzene; sym-Trinitrotoluol; trinitrotoluol; Gradetol; Tritol (explosive); Trojnitrotoluen; Tolit; Tnt-tolite; TNT; alpha-TNT; 2,4,6-Trinitrotoluol; sym-Trinitrotoluene; Toluene, 2,4,6-trinitro-; Trinitrotoluen; Benzene, 2-methyl-1,3,5-trinitro-; 1-Methyl-2,4,6-trinitrobenzene; NCI-C56155; NSC 36949; CCRIS 1299; 2,4,6-Trinitrotolueen; HSDB 1146; UNII-H43RF5TRM5; Trinitrotoluene, 2,4,6-; EINECS 204-289-6; 2,4,6-TNT; .alpha.-TNT; DTXSID7024372; CHEBI:46053; NSC-36949; H43RF5TRM5; UN 0209 (Salt/Mix); UN 1356 (Salt/Mix); TRINITROTOLUENE [HSDB]; trilit; EC 204-289-6; 2,4,6-TRINITROTOLUENE [MI]; 2,4,6-TRINITROTOLUENE [IARC]; 2,4,6-trinitritoluene; TNT-tolite [French]; Trojnitrotoluen [Polish]; 2,4,6-TRINITROTOLUENE (IARC); TNL; 2,4,6-Trinitrotolueen [Dutch]; 2,4,6-Trinitrotoluol [German]; UN0209; UN1356; symTrinitrotoluene; alpha-trinitrotoluol; Trinitrotoluene, dry; Trinitrotoluene, wet; 2,6-Trinitrotoluol; 2,6-Trinitrotolueen; 2,6-Trinitrotoluene; 2,4,6-trinitro-toluene; SCHEMBL20676; Spa-S-345; 1Methyl2,4,6trinitrobenzene; WLN: WNR B1 CNW ENW; 2-Methyl-1,5-trinitrobenzene; DTXCID904372; Toluene,4,6-trinitro- (wet); CHEMBL1236345; SCHEMBL12305492; 1-methyl-2,4,6-trinitrotoluene; NSC36949; Trinitrotoluene or TNT, dry or wetted with < 30% water, by mass; AKOS001092689; DB01676; 2,4,6-Trinitrotoluene (ACGIH:OSHA); NS00009789; Q170167; Trinitrotoluene, wetted with not <30% water, by mass; Z57056414; 2,4,6-Trinitrotoluene (TNT) 10 microg/mL in Cyclohexane; 2,4,6-Trinitrotoluene (TNT) 100 microg/mL in Cyclohexane; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass; 2,4,6-Trinitrotoluene (TNT) 1000 microg/mL in Acetonitrile:Methanol; Partricin, methyl ester, mixt. with O-2-naphthalenyl methyl(3-methylphenyl)carbamothioate; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; 131612-90-3; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass [UN0209] [Explosive 1.1D]
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 = 80737
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-438807-2025-2-11-4:38:20 (download)
lumo-restricted.cube-438807-2025-2-11-4:38:20 (download)
dft-pbe-188051.cosmo.xyz-438807-2025-2-11-4:38:20 (download)
mo_orbital_nwchemarrows-2025-4-21-18-51-188508.out-783731-2025-4-23-18:37:17 (download)
image_resset: api/image_reset/80737
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 2421.300000 seconds (0 days 0 hours 40 minutes 21 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80737
iupac = 2-methyl-1,3,5-trinitrobenzene
mformula = C7H5N3O6
inchi = InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
inchikey = SPSSULHKWOKEEL-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C 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 = -884.447672 Hartrees
enthalpy correct.= 0.145085 Hartrees
entropy = 121.477 cal/mol-K
solvation energy = -12.832 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.758 kcal/mol
Honig cavity dispersion = 9.491 kcal/mol
ASA solvent accesible surface area = 379.630 Angstrom2
ASA solvent accesible volume = 364.721 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 21
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch H1 C2 1.08782
2 Stretch C2 C3 1.38828
3 Stretch C2 C8 1.39106
4 Stretch C3 C4 1.38829
5 Stretch C3 N19 1.48505
6 Stretch C4 H5 1.08782
7 Stretch C4 C6 1.39106
8 Stretch C6 C7 1.41068
9 Stretch C6 N16 1.48635
10 Stretch C7 C8 1.41068
11 Stretch C7 C9 1.50150
12 Stretch C8 N13 1.48635
13 Stretch C9 H10 1.09845
14 Stretch C9 H11 1.09448
15 Stretch C9 H12 1.09448
16 Stretch N13 O14 1.23268
17 Stretch N13 O15 1.23374
18 Stretch N16 O17 1.23268
19 Stretch N16 O18 1.23374
20 Stretch N19 O20 1.23321
21 Stretch N19 O21 1.23321
22 Bend H1 C2 C3 120.83193
23 Bend H1 C2 C8 121.03393
24 Bend C3 C2 C8 118.13401
25 Bend C2 C3 C4 121.44269
26 Bend C2 C3 N19 119.27617
27 Bend C4 C3 N19 119.27658
28 Bend C3 C4 H5 120.83162
29 Bend C3 C4 C6 118.13472
30 Bend H5 C4 C6 121.03353
31 Bend C4 C6 C7 124.10292
32 Bend C4 C6 N16 115.47628
33 Bend C7 C6 N16 120.41939
34 Bend C6 C7 C8 114.05543
35 Bend C6 C7 C9 122.92394
36 Bend C8 C7 C9 122.92188
37 Bend C2 C8 C7 124.10378
38 Bend C2 C8 N13 115.47611
39 Bend C7 C8 N13 120.41872
40 Bend C7 C9 H10 110.39174
41 Bend C7 C9 H11 111.19592
42 Bend C7 C9 H12 111.19458
43 Bend H10 C9 H11 107.31960
44 Bend H10 C9 H12 107.31837
45 Bend H11 C9 H12 109.26705
46 Bend C8 N13 O14 116.83734
47 Bend C8 N13 O15 117.12018
48 Bend O14 N13 O15 126.02573
49 Bend C6 N16 O17 116.83753
50 Bend C6 N16 O18 117.12034
51 Bend O17 N16 O18 126.02536
52 Bend C3 N19 O20 117.03701
53 Bend C3 N19 O21 117.03685
54 Bend O20 N19 O21 125.92613
55 Dihedral H1 C2 C3 C4 178.00882
56 Dihedral H1 C2 C3 N19 -1.20900
57 Dihedral H1 C2 C8 C7 -178.83847
58 Dihedral H1 C2 C8 N13 1.59162
59 Dihedral C2 C3 C4 H5 -178.00726
60 Dihedral C2 C3 C4 C6 1.86193
61 Dihedral C2 C3 N19 O20 -0.39371
62 Dihedral C2 C3 N19 O21 179.57367
63 Dihedral C2 C8 C7 C6 -0.22295
64 Dihedral C2 C8 C7 C9 176.25723
65 Dihedral C2 C8 N13 O14 -40.53289
66 Dihedral C2 C8 N13 O15 138.06933
67 Dihedral C3 C2 C8 C7 1.02929
68 Dihedral C3 C2 C8 N13 -178.54063
69 Dihedral C3 C4 C6 C7 -1.03500
70 Dihedral C3 C4 C6 N16 178.53372
71 Dihedral C4 C3 C2 C8 -1.85922
72 Dihedral C4 C3 N19 O20 -179.62866
73 Dihedral C4 C3 N19 O21 0.33872
74 Dihedral C4 C6 C7 C8 0.22589
75 Dihedral C4 C6 C7 C9 -176.25421
76 Dihedral C4 C6 N16 O17 40.53560
77 Dihedral C4 C6 N16 O18 -138.06556
78 Dihedral H5 C4 C3 N19 1.21056
79 Dihedral H5 C4 C6 C7 178.83390
80 Dihedral H5 C4 C6 N16 -1.59738
81 Dihedral C6 C4 C3 N19 -178.92026
82 Dihedral C6 C7 C8 N13 179.32680
83 Dihedral C6 C7 C9 H10 -91.92614
84 Dihedral C6 C7 C9 H11 27.07357
85 Dihedral C6 C7 C9 H12 149.07653
86 Dihedral C7 C6 N16 O17 -139.87852
87 Dihedral C7 C6 N16 O18 41.52032
88 Dihedral C7 C8 N13 O14 139.88008
89 Dihedral C7 C8 N13 O15 -41.51770
90 Dihedral C8 C2 C3 N19 178.92296
91 Dihedral C8 C7 C6 N16 -179.32261
92 Dihedral C8 C7 C9 H10 91.90340
93 Dihedral C8 C7 C9 H11 -149.09688
94 Dihedral C8 C7 C9 H12 -27.09393
95 Dihedral C9 C7 C6 N16 4.19728
96 Dihedral C9 C7 C8 N13 -4.19301
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80737
iupac = 2-methyl-1,3,5-trinitrobenzene
mformula = C7H5N3O6
InChI = InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C 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
-- -- -- - 67.32 eV
--- -- ---
----------
--- -- ---
--- -- ---
---- ----
--- -- ---
6 - - - -
----------
-- -- -- -
- - - - --
-- -- -- -
6 - - - -
6 - - - -
9 - - - -
- - - - --
9 - - - -
10 - - - -
13 - - - -
12 - - - -
7 - - - -
8 - - - -
6 - - - -
- - - - --
8 - - - -
10 - - - -
8 - - - -
12 - - - -
9 - - - -
14 - - - -
16 - - - -
17 - - - -
16 - - - -
9 - - - -
--- -- ---
--- -- --- LUMO= -4.20 eV
HOMO= -7.20 eV 9 + + + +
+ + + + ++
++ ++ ++ +
8 + + + +
+++ ++ +++
++++ ++++
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
-31.71 eV +++ ++ +++
spin eig occ ---------------------------- restricted -31.71 2.00 restricted -31.70 2.00 restricted -31.63 2.00 restricted -27.34 2.00 restricted -27.34 2.00 restricted -27.26 2.00 restricted -23.37 2.00 restricted -21.39 2.00 restricted -21.30 2.00 restricted -19.28 2.00 restricted -18.64 2.00 restricted -18.13 2.00 restricted -17.00 2.00 restricted -15.38 2.00 restricted -15.27 2.00 restricted -14.69 2.00 restricted -14.36 2.00 restricted -14.02 2.00 restricted -13.90 2.00 restricted -13.67 2.00 restricted -13.60 2.00 restricted -13.59 2.00 restricted -13.26 2.00 restricted -13.16 2.00 restricted -12.50 2.00 restricted -12.41 2.00 restricted -11.05 2.00 restricted -10.67 2.00 restricted -10.27 2.00 restricted -9.89 2.00 restricted -9.87 2.00 restricted -8.58 2.00 restricted -8.52 2.00 restricted -8.45 2.00 restricted -8.31 2.00 restricted -8.26 2.00 restricted -8.01 2.00 restricted -7.93 2.00 restricted -7.85 2.00 restricted -7.58 2.00 restricted -7.33 2.00 restricted -7.20 2.00 restricted -4.20 0.00 restricted -4.09 0.00 restricted -3.99 0.00 restricted -2.00 0.00 restricted -1.71 0.00 restricted -0.47 0.00 restricted -0.19 0.00 restricted 0.09 0.00 restricted 0.29 0.00 restricted 0.64 0.00 restricted 0.81 0.00 restricted 0.84 0.00 restricted 1.16 0.00 restricted 1.41 0.00 restricted 1.54 0.00 restricted 1.79 0.00 restricted 1.87 0.00 restricted 1.91 0.00 restricted 2.01 0.00 restricted 2.08 0.00 restricted 2.24 0.00 restricted 2.46 0.00 restricted 2.60 0.00 restricted 2.69 0.00 restricted 2.81 0.00 restricted 3.00 0.00 restricted 3.05 0.00 restricted 3.14 0.00 restricted 3.37 0.00 restricted 3.48 0.00 restricted 3.56 0.00 restricted 3.66 0.00 restricted 3.77 0.00 restricted 3.77 0.00 restricted 3.93 0.00 restricted 4.00 0.00 restricted 4.11 0.00 restricted 4.26 0.00 restricted 4.31 0.00 restricted 4.57 0.00 restricted 4.65 0.00 restricted 4.70 0.00 restricted 4.86 0.00 restricted 4.92 0.00 restricted 4.99 0.00 restricted 5.23 0.00 restricted 5.30 0.00 restricted 5.65 0.00 restricted 5.75 0.00 restricted 5.88 0.00 restricted 6.00 0.00 restricted 6.05 0.00 restricted 6.23 0.00 restricted 6.28 0.00 restricted 6.44 0.00 restricted 6.58 0.00 restricted 6.79 0.00 restricted 6.84 0.00 restricted 6.93 0.00 restricted 7.06 0.00 restricted 7.30 0.00 restricted 7.38 0.00 restricted 7.43 0.00 restricted 7.64 0.00 restricted 7.75 0.00 restricted 7.82 0.00 restricted 7.93 0.00 restricted 8.19 0.00 restricted 8.30 0.00 restricted 8.35 0.00 restricted 8.45 0.00 restricted 8.56 0.00 restricted 8.67 0.00 restricted 8.92 0.00 restricted 9.00 0.00 restricted 9.18 0.00 restricted 9.44 0.00 restricted 9.60 0.00 restricted 9.87 0.00 restricted 9.89 0.00 restricted 10.12 0.00 restricted 10.19 0.00 restricted 10.42 0.00 restricted 10.77 0.00 restricted 10.77 0.00 restricted 11.18 0.00 restricted 11.65 0.00 restricted 11.92 0.00 restricted 11.92 0.00 restricted 12.19 0.00 restricted 12.21 0.00 restricted 12.71 0.00 restricted 12.71 0.00 restricted 12.74 0.00 restricted 13.05 0.00 restricted 13.20 0.00 restricted 13.29 0.00 restricted 13.56 0.00 restricted 13.60 0.00 restricted 14.02 0.00 restricted 14.11 0.00 restricted 14.24 0.00 restricted 14.65 0.00 restricted 15.19 0.00 restricted 15.32 0.00 restricted 15.46 0.00 restricted 15.59 0.00 restricted 15.83 0.00 restricted 16.44 0.00 restricted 16.52 0.00 restricted 16.66 0.00 restricted 16.68 0.00 restricted 17.06 0.00 restricted 17.32 0.00 restricted 17.33 0.00 restricted 17.53 0.00 restricted 17.80 0.00 restricted 18.11 0.00 restricted 18.32 0.00 restricted 18.85 0.00 restricted 18.89 0.00 restricted 19.13 0.00 restricted 19.29 0.00 restricted 19.55 0.00 restricted 19.59 0.00 restricted 20.04 0.00 restricted 20.68 0.00 restricted 20.99 0.00 restricted 21.01 0.00 restricted 21.60 0.00 restricted 21.86 0.00 restricted 22.06 0.00 restricted 22.56 0.00 restricted 22.70 0.00 restricted 22.93 0.00 restricted 22.96 0.00 restricted 23.93 0.00 restricted 24.07 0.00 restricted 24.25 0.00 restricted 24.32 0.00 restricted 24.78 0.00 restricted 25.26 0.00 restricted 25.44 0.00 restricted 25.65 0.00 restricted 26.08 0.00 restricted 26.75 0.00 restricted 26.80 0.00 restricted 27.01 0.00 restricted 27.03 0.00 restricted 27.53 0.00 restricted 27.57 0.00 restricted 27.91 0.00 restricted 28.00 0.00 restricted 28.19 0.00 restricted 28.49 0.00 restricted 28.66 0.00 restricted 28.74 0.00 restricted 29.00 0.00 restricted 29.05 0.00 restricted 29.19 0.00 restricted 29.39 0.00 restricted 29.53 0.00 restricted 29.78 0.00 restricted 29.93 0.00 restricted 30.09 0.00 restricted 30.27 0.00 restricted 30.33 0.00 restricted 30.53 0.00 restricted 30.66 0.00 restricted 30.77 0.00 restricted 31.03 0.00 restricted 31.13 0.00 restricted 31.24 0.00 restricted 31.37 0.00 restricted 31.41 0.00 restricted 31.59 0.00 restricted 31.97 0.00 restricted 31.98 0.00 restricted 32.46 0.00 restricted 32.58 0.00 restricted 32.65 0.00 restricted 32.68 0.00 restricted 33.37 0.00 restricted 33.66 0.00 restricted 33.70 0.00 restricted 33.95 0.00 restricted 34.47 0.00 restricted 34.75 0.00 restricted 34.84 0.00 restricted 34.89 0.00 restricted 35.04 0.00 restricted 35.28 0.00 restricted 35.64 0.00 restricted 35.90 0.00 restricted 35.99 0.00 restricted 36.82 0.00 restricted 36.95 0.00 restricted 37.24 0.00 restricted 37.60 0.00 restricted 37.75 0.00 restricted 38.05 0.00 restricted 38.62 0.00 restricted 38.78 0.00 restricted 38.93 0.00 restricted 39.03 0.00 restricted 39.12 0.00 restricted 39.50 0.00 restricted 39.54 0.00 restricted 39.95 0.00 restricted 40.30 0.00 restricted 40.67 0.00 restricted 40.97 0.00 restricted 41.06 0.00 restricted 41.75 0.00 restricted 41.87 0.00 restricted 42.23 0.00 restricted 42.51 0.00 restricted 42.84 0.00 restricted 42.89 0.00 restricted 43.26 0.00 restricted 43.78 0.00 restricted 44.40 0.00 restricted 45.88 0.00 restricted 45.89 0.00 restricted 46.10 0.00 restricted 46.29 0.00 restricted 46.44 0.00 restricted 47.21 0.00 restricted 47.53 0.00 restricted 47.97 0.00 restricted 48.62 0.00 restricted 48.92 0.00 restricted 49.30 0.00 restricted 50.11 0.00 restricted 50.74 0.00 restricted 52.35 0.00 restricted 52.75 0.00 restricted 53.04 0.00 restricted 53.83 0.00 restricted 53.97 0.00 restricted 54.06 0.00 restricted 54.69 0.00 restricted 54.81 0.00 restricted 55.95 0.00 restricted 56.49 0.00 restricted 57.70 0.00 restricted 58.86 0.00 restricted 59.55 0.00 restricted 59.78 0.00 restricted 60.29 0.00 restricted 61.06 0.00 restricted 61.20 0.00 restricted 63.80 0.00 restricted 65.04 0.00 restricted 65.57 0.00 restricted 65.83 0.00 restricted 66.47 0.00 restricted 66.63 0.00 restricted 66.68 0.00 restricted 67.32 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 63 Total number of negative frequencies = 0 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 57.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 57.00 16.99 57.00 50.00 56.37 16.37 57.00 100.00 55.47 15.47 57.00 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 = 81.633 kcal/mol ( 0.130090) vibrational contribution to enthalpy correction = 88.673 kcal/mol ( 0.141310) vibrational contribution to Entropy = 46.657 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 = 0.141313 kcal/mol ( 88.676 kcal/mol)
- model vibrational DOS enthalpy correction = 0.141316 kcal/mol ( 88.677 kcal/mol)
- vibrational DOS Entropy = 0.000075 ( 46.889 cal/mol-k)
- model vibrational DOS Entropy = 0.000075 ( 46.894 cal/mol-k)
- original gas Energy = -884.447672 (-554999.289 kcal/mol)
- original gas Enthalpy = -884.302587 (-554908.247 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.302583 (-554908.244 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -884.302581 (-554908.243 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000194 ( 121.477 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000194 ( 121.709 cal/mol-k,delta= 0.232)
- model DOS gas Entropy = 0.000194 ( 121.714 cal/mol-k,delta= 0.237)
- original gas Free Energy = -884.360304 (-554944.465 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.360411 (-554944.532 kcal/mol, delta= -0.067)
- model DOS gas Free Energy = -884.360411 (-554944.532 kcal/mol, delta= -0.067)
- original sol Free Energy = -884.380753 (-554957.297 kcal/mol)
- unadjusted DOS sol Free Energy = -884.380860 (-554957.364 kcal/mol)
- model DOS sol Free Energy = -884.380860 (-554957.364 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.140887 kcal/mol ( 88.408 kcal/mol)
- model vibrational DOS enthalpy correction = 0.141565 kcal/mol ( 88.833 kcal/mol)
- vibrational DOS Entropy = 0.000074 ( 46.589 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.186 cal/mol-k)
- original gas Energy = -884.447672 (-554999.289 kcal/mol)
- original gas Enthalpy = -884.302587 (-554908.247 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.303009 (-554908.512 kcal/mol, delta= -0.265)
- model DOS gas Enthalpy = -884.302331 (-554908.086 kcal/mol, delta= 0.160)
- original gas Entropy = 0.000194 ( 121.477 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000193 ( 121.410 cal/mol-k,delta= -0.067)
- model DOS gas Entropy = 0.000196 ( 123.006 cal/mol-k,delta= 1.529)
- original gas Free Energy = -884.360304 (-554944.465 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.360695 (-554944.710 kcal/mol, delta= -0.245)
- model DOS gas Free Energy = -884.360775 (-554944.761 kcal/mol, delta= -0.296)
- original sol Free Energy = -884.380753 (-554957.297 kcal/mol)
- unadjusted DOS sol Free Energy = -884.381144 (-554957.542 kcal/mol)
- model DOS sol Free Energy = -884.381224 (-554957.592 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.140307 kcal/mol ( 88.044 kcal/mol)
- model vibrational DOS enthalpy correction = 0.141991 kcal/mol ( 89.101 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.659 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.360 cal/mol-k)
- original gas Energy = -884.447672 (-554999.289 kcal/mol)
- original gas Enthalpy = -884.302587 (-554908.247 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -884.303589 (-554908.876 kcal/mol, delta= -0.629)
- model DOS gas Enthalpy = -884.301905 (-554907.819 kcal/mol, delta= 0.428)
- original gas Entropy = 0.000194 ( 121.477 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.479 cal/mol-k,delta= -3.998)
- model DOS gas Entropy = 0.000193 ( 121.180 cal/mol-k,delta= -0.297)
- original gas Free Energy = -884.360304 (-554944.465 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -884.359407 (-554943.902 kcal/mol, delta= 0.563)
- model DOS gas Free Energy = -884.359482 (-554943.949 kcal/mol, delta= 0.516)
- original sol Free Energy = -884.380753 (-554957.297 kcal/mol)
- unadjusted DOS sol Free Energy = -884.379856 (-554956.734 kcal/mol)
- model DOS sol Free Energy = -884.379930 (-554956.781 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.247
2 -0.000 0.261
3 0.000 0.220
4 0.000 0.468
5 0.000 0.279
6 0.000 0.185
7 36.360 0.141
8 45.020 0.352
9 52.950 0.249
10 85.850 3.535
11 102.990 0.981
12 145.680 1.059
13 168.840 0.332
14 174.110 1.929
15 177.220 0.871
16 273.860 0.622
17 302.080 1.209
18 309.740 0.371
19 342.980 2.106
20 345.440 1.230
21 357.870 0.199
22 448.490 1.143
23 453.800 1.062
24 514.600 1.858
25 530.120 1.317
26 635.920 0.740
27 641.220 0.097
28 689.710 4.958
29 708.850 9.960
30 721.580 6.466
31 756.220 0.144
32 759.750 7.169
33 785.400 6.036
34 807.010 0.386
35 880.700 10.268
36 900.460 13.558
37 905.130 0.637
38 912.350 3.020
39 1003.920 1.327
40 1007.680 2.832
41 1057.550 17.875
42 1141.190 5.311
43 1170.650 5.847
44 1197.400 0.411
45 1303.350 93.879
46 1312.710 75.993
47 1323.360 0.616
48 1340.810 6.875
49 1364.720 5.317
50 1380.020 0.562
51 1420.930 7.481
52 1430.230 6.528
53 1445.900 48.246
54 1522.660 65.037
55 1527.510 76.778
56 1534.710 2.229
57 1589.000 7.220
58 1599.850 8.570
59 3015.580 83.033
60 3059.160 1.718
61 3083.330 0.210
62 3161.940 7.406
63 3163.690 13.034
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = SPSSULHKWOKEEL-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21119 -370.140 -364.893 -358.261 255.051 -4.610 A + B --> AB "TNT + [H+] ^{1} + [SHE] --> O=N(=O)c1cc(N(=O)=[OH])c(c(c1)N(=O)=O)C mult{2}"
20989 -73.448 -73.450 -73.413 42.210 -31.203 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
20885 -57.758 -57.533 -59.830 14.910 -44.920 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
20882 -76.691 -74.038 -62.858 44.970 -17.888 A + B --> AB "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3-OH- solvation_type{COSMO-SMD:acetone}"
20881 -42.352 -42.806 -43.979 35.030 -8.949 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
20754 -79.280 -77.102 -65.377 45.960 -19.417 A + B --> AB "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-1-OH- solvation_type{COSMO-SMD:acetone}"
20716 -1.968 -1.960 -3.629 0.000 -3.629 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
20517 -55.074 -54.964 -57.617 25.011 -32.605 AB + C --> AC + B "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
20497 -56.490 -56.255 -58.724 29.562 -29.161 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-2-OH xc{pbe} + nitrite xc{pbe}"
20444 -54.969 -49.722 -43.090 -3.943 -47.033 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1[N](=O)O"
20360 -80.076 -79.381 -82.439 29.538 -52.901 AB + C --> AC + B "TNT xc{pbe} basis{6-31G*} + hydroxide xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrite xc{pbe} basis{6-31G*}"
20359 -53.135 -52.859 -55.729 14.850 -40.879 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
20358 -47.358 -46.917 -49.701 0.000 -49.701 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
20355 9.424 7.073 2.489 11.677 14.166 AB + C --> AC + B "TNT + chloride ^{-1} --> Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
20322 -50.850 -50.577 -52.654 23.427 -29.226 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
20278 -59.044 -58.842 -61.012 42.170 -18.842 AB + C --> AC + B "TNT theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + hydroxide theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> TNT-2-OH theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + nitrite theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
20254 -77.038 -74.327 -63.338 62.389 -0.949 A + B --> AB "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1}"
20247 -76.691 -73.962 -62.999 63.464 0.465 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O"
20233 -54.421 -54.152 -57.022 24.340 -32.682 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
20220 -83.996 -79.521 -57.332 28.755 -28.577 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
20218 14.127 13.364 13.216 -5.795 7.421 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=P(O)(O)[O-] --> Cc1c(N(=O)=O)cc(OP(=O)(O)O)cc1N(=O)=O + O=N[O-]"
20207 -2.221 -2.219 -3.963 -0.074 -4.038 EA + BCD --> AB + CDE "TNT + water --> CC1=C(C=C(C=C1[N](=O)=O)O)[N](=O)=O + N(O)=O"
20154 -82.161 -79.743 -68.294 61.385 -6.910 A + B --> AB "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3-OH- xc{pbe}"
20153 -84.136 -82.028 -69.908 62.506 -7.403 A + B --> AB "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-1-OH- xc{pbe}"
20152 -51.490 -51.274 -53.683 27.010 -26.673 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
20151 -84.825 -82.335 -71.592 57.901 -13.691 A + B --> AB "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-3-OH- xc{m06-2x}"
20126 -55.074 -54.964 -57.617 32.181 -25.435 AB + C --> AC + B "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
20113 -50.850 -50.577 -52.654 30.597 -22.056 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
20112 -0.803 -0.742 -2.687 0.000 -2.687 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=NO theory{pspw4}"
20111 -47.895 -47.456 -50.524 0.000 -50.524 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
20110 -54.421 -54.153 -57.023 28.340 -28.683 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
20109 -42.352 -42.806 -43.992 56.240 12.248 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20108 -73.448 -73.451 -73.426 60.910 -12.516 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
20107 -370.418 -365.187 -358.729 254.621 -5.508 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H+] + [SHE] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
20106 -55.247 -50.016 -43.558 -4.373 -47.932 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
20043 -16.082 -16.776 -15.766 -3.398 -19.164 AB + CD --> AD + BC "Cc1ccc(N(=O)=O)cc1N(=O)=O + O=N(=O)O --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
20041 -76.691 -74.038 -62.858 63.370 0.512 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
20015 -55.974 -55.796 -58.104 27.310 -30.794 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
20013 -2.828 -2.854 -4.012 0.000 -4.012 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
20000 -76.691 -74.038 -62.858 53.470 -9.388 A + B --> AB "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3-OH- solvation_type{COSMO-SMD:o-cresol}"
19982 -75.265 -75.160 -74.163 57.673 -16.490 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-0- xc{pbe} + water xc{pbe}"
19958 183.949 183.517 183.141 -126.689 56.452 AB + C --> AC + B "TNT + water --> TNT-3- + [OH3+]"
19951 139.730 141.758 153.830 -116.609 37.221 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
19950 139.730 141.758 153.830 -116.609 37.221 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
19948 140.442 142.602 155.745 -117.598 38.147 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
19947 140.442 142.602 155.745 -117.598 38.147 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
19946 -75.111 -75.064 -74.855 58.470 -16.385 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
19945 149.610 152.286 164.258 -116.959 47.299 A + B + CD --> AC + BD "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
19944 149.610 152.286 164.258 -116.959 47.299 A + B + CD --> AC + BD "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
19934 -81.640 -79.010 -67.361 60.750 -6.611 A + B --> AB "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
19933 -41.479 -41.958 -43.262 52.103 8.841 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3- xc{pbe} + water xc{pbe}"
19907 -7.625 -7.646 -9.066 -0.013 -9.079 EA + BCD --> AB + CDE "TNT + water --> TNT-2-OH + nitrous acid"
19896 -2.968 -3.470 -5.156 1.224 -3.932 EA + BCD --> AB + CDE "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-4-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
19871 -7.392 -7.339 -8.893 0.000 -8.893 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
19851 -4.053 -4.219 -6.003 1.365 -4.638 EA + BCD --> AB + CDE "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
19845 -41.876 -42.323 -43.501 47.400 3.899 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
19840 -83.996 -79.410 -56.968 28.564 -28.404 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{m06-2x}"
19829 -41.469 -41.947 -43.388 52.750 9.362 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
19824 12.683 14.796 28.117 5.580 33.697 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
19823 12.683 14.796 28.117 5.580 33.697 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
19814 -62.946 -62.901 -65.930 22.123 -43.807 AB + C --> AC + B "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
19806 144.262 146.631 158.382 -117.622 40.760 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
19805 144.262 146.631 158.382 -117.622 40.760 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
19801 -59.043 -58.826 -61.123 24.670 -36.453 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
19800 -8.216 -8.348 -10.129 1.593 -8.536 EA + BCD --> AB + CDE "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-2-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
19780 -48.810 -49.186 -50.057 47.641 -2.416 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
19719 -72.973 -72.966 -72.943 51.690 -21.253 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
19718 -84.135 -82.086 -70.533 61.960 -8.573 A + B --> AB "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
19716 -9.343 -9.450 -11.348 1.250 -10.098 EA + BCD --> AB + CDE "TNT xc{pbe} solvation_type{COSMO} basis{6-31G*} + water xc{pbe} solvation_type{COSMO} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{COSMO} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{COSMO} basis{6-31G*}"
19713 142.417 144.887 157.360 -118.719 38.640 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
19712 142.417 144.887 157.360 -118.719 38.640 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
19709 -79.280 -77.102 -65.377 54.540 -10.837 A + B --> AB "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-1-OH- solvation_type{COSMO-SMD:o-cresol}"
19704 -75.066 -75.380 -76.938 54.353 -22.585 AB + C --> AC + B "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-0- xc{m06-2x} + water xc{m06-2x}"
19693 14.213 16.001 29.398 2.849 32.247 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe}"
19690 -57.697 -58.024 -60.957 21.754 -39.203 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
19681 16.849 19.259 32.208 3.092 35.300 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{m06-2x}"
19669 18.074 20.367 33.321 3.213 36.534 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{m06-2x}"
19661 11.080 12.396 25.782 5.471 31.253 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
19660 11.080 12.396 25.782 5.471 31.253 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
19650 -79.280 -77.102 -65.377 64.280 -1.097 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
19648 -71.301 -67.160 -43.661 39.228 -4.433 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe}"
19623 15.207 16.992 30.290 3.181 33.472 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe}"
19617 -42.352 -42.731 -44.116 53.735 9.618 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
19615 -71.301 -67.163 -43.615 39.508 -4.107 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
19612 -51.490 -51.275 -53.685 29.590 -24.094 AB + C --> AC + B "TNT xc{pbe} + [OH-] xc{pbe} --> TNT-4-OH xc{pbe} + nitrite xc{pbe}"
19611 -89.357 -87.209 -76.143 58.914 -17.230 A + B --> AB "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-1-OH- xc{m06-2x}"
18574 -52.657 -52.540 -55.193 32.121 -23.071 AB + C --> AC + B "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
18294 -48.434 -48.154 -50.230 30.537 -19.693 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
17231 -16.293 -17.068 -19.783 0.000 -19.783 AB + C --> AC + B "TNT theory{pspw} + hydroxide ^{-1} theory{pspw} --> O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} theory{pspw} + O theory{pspw}"
17156 -177.790 -171.986 -164.468 190.523 26.055 A + B --> AB "TNT + [H+] ^{1} --> O=N(=O)c1cc(N(=O)=[OH])c(c(c1)N(=O)=O)C ^{1}"
17091 -177.940 -172.203 -165.129 191.205 26.077 A + B --> AB "TNT + [H+] ^{1} --> O=N(=[OH])c1cc(N(=O)=O)c(c(c1)N(=O)=O)C ^{1}"
16969 -56.319 -55.994 -58.585 25.365 -33.220 AB + C --> AC + B "TNT theory{ccsd(t)} + hydroxide theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrite theory{ccsd(t)}"
16512 -58.235 -58.032 -60.692 28.350 -32.342 AB + C --> AC + B "TNT xc{pbe0} solvation_type{COSMO-SMD} + hydroxide xc{pbe0} solvation_type{COSMO-SMD} --> TNT-4-OH xc{pbe0} solvation_type{COSMO-SMD} + nitrite xc{pbe0} solvation_type{COSMO-SMD}"
16511 -63.157 -62.998 -65.605 28.630 -36.975 AB + C --> AC + B "TNT xc{pbe0} solvation_type{COSMO-SMD} + hydroxide xc{pbe0} solvation_type{COSMO-SMD} --> TNT-2-OH xc{pbe0} solvation_type{COSMO-SMD} + nitrite xc{pbe0} solvation_type{COSMO-SMD}"
16431 -59.037 -58.822 -61.390 27.550 -33.840 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD} + hydroxide xc{pbe} solvation_type{COSMO-SMD} --> TNT-4-OH xc{pbe} solvation_type{COSMO-SMD} + nitrite xc{pbe} solvation_type{COSMO-SMD}"
16137 -63.522 -63.344 -65.810 27.590 -38.220 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD} + hydroxide xc{pbe} solvation_type{COSMO-SMD} --> TNT-2-OH xc{pbe} solvation_type{COSMO-SMD} + nitrite xc{pbe} solvation_type{COSMO-SMD}"
14717 -53.156 -52.796 -54.296 26.265 -28.031 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
14433 392.084 388.108 387.929 -138.363 249.566 AB + C --> AC + B "TNT + water --> O[N](=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [OH] ^{1}"
14432 21.592 23.497 35.576 0.653 36.229 A + B + CD --> AC + BD "TNT + water --> O=N(=[OH])C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O"
14431 21.592 23.497 35.576 0.653 36.229 A + B + CD --> AC + BD "TNT + water --> O=N(=[OH])C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O"
14411 521.206 508.087 491.491 -359.329 132.163 AC + BD --> A + B + CD "TNT --> O=N(=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [H] ^{-1} + [H] ^{1}"
13473 -4.059 -4.188 -5.876 1.293 -4.583 EA + BCD --> AB + CDE "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
12825 -9.349 -9.419 -11.220 1.177 -10.043 EA + BCD --> AB + CDE "TNT xc{pbe} solvation_type{COSMO} basis{6-31G*} + water xc{pbe} solvation_type{COSMO} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{COSMO} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{COSMO} basis{6-31G*}"
12793 -86.535 -84.218 -72.689 62.000 -10.688 A + B --> AB "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-1-OH- xc{pbe0}"
12785 -76.817 -72.067 -49.581 37.882 -11.699 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe0}"
12719 -76.817 -72.064 -49.359 38.141 -11.218 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
12592 -58.878 -58.689 -61.242 27.946 -33.295 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrite xc{pbe0}"
12573 -74.634 -74.513 -75.457 57.416 -18.040 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-0- xc{pbe0} + water xc{pbe0}"
12555 -84.197 -81.466 -70.099 60.948 -9.151 A + B --> AB "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3-OH- xc{pbe0}"
12437 -44.025 -44.287 -46.123 51.761 5.638 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3- xc{pbe0} + water xc{pbe0}"
11669 -54.955 -54.687 -57.040 26.204 -30.836 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
11534 -76.691 -74.038 -62.858 59.080 -3.778 A + B --> AB "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-3-OH- solvation_type{COSMO-SMD:ethanol}"
11533 -79.280 -77.102 -65.377 60.310 -5.067 A + B --> AB "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-1-OH- solvation_type{COSMO-SMD:ethanol}"
11521 -42.351 -42.808 -43.975 50.540 6.565 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-3- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
11520 -73.447 -73.451 -73.399 56.120 -17.279 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-0- solvation_type{COSMO-SMD:ethanol} + water solvation_type{COSMO-SMD:ethanol}"
11519 -54.421 -54.152 -57.022 25.370 -31.652 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-4-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
11518 -59.043 -58.826 -61.123 25.710 -35.413 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:ethanol} + hydroxide solvation_type{COSMO-SMD:ethanol} --> TNT-2-OH solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
11357 -42.352 -42.805 -43.977 35.140 -8.837 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-3- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
11356 -73.447 -73.448 -73.391 41.610 -31.781 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-0- solvation_type{COSMO-SMD:edc12} + water solvation_type{COSMO-SMD:edc12}"
11354 -54.421 -54.152 -57.022 15.290 -41.732 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-4-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
11352 -59.043 -58.826 -61.123 15.390 -45.733 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-2-OH solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
11351 -76.691 -74.038 -62.858 44.630 -18.228 A + B --> AB "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-3-OH- solvation_type{COSMO-SMD:edc12}"
11350 -79.280 -77.102 -65.377 45.650 -19.727 A + B --> AB "TNT solvation_type{COSMO-SMD:edc12} + hydroxide solvation_type{COSMO-SMD:edc12} --> TNT-1-OH- solvation_type{COSMO-SMD:edc12}"
11242 -42.306 -42.756 -43.935 47.430 3.495 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
11241 -42.307 -42.754 -43.927 35.030 -8.897 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
11240 -73.402 -73.399 -73.376 51.720 -21.656 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-0- solvation_type{COSMO-SMD:o-cresol} + water solvation_type{COSMO-SMD:o-cresol}"
11239 -73.402 -73.399 -73.362 42.210 -31.152 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-0- solvation_type{COSMO-SMD:acetone} + water solvation_type{COSMO-SMD:acetone}"
11238 -53.565 -53.292 -56.162 24.340 -31.822 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-4-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
11237 -53.565 -53.292 -56.162 14.850 -41.312 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-4-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
11236 -58.187 -57.966 -60.263 24.670 -35.593 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-2-OH solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
11235 -58.187 -57.966 -60.263 14.910 -45.353 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-2-OH solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
11234 -77.121 -74.471 -63.291 53.500 -9.791 A + B --> AB "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-3-OH- solvation_type{COSMO-SMD:o-cresol}"
11233 -77.121 -74.471 -63.291 44.970 -18.321 A + B --> AB "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-3-OH- solvation_type{COSMO-SMD:acetone}"
11232 -79.710 -77.535 -65.810 54.570 -11.240 A + B --> AB "TNT solvation_type{COSMO-SMD:o-cresol} + hydroxide solvation_type{COSMO-SMD:o-cresol} --> TNT-1-OH- solvation_type{COSMO-SMD:o-cresol}"
11231 -79.710 -77.535 -65.810 45.960 -19.850 A + B --> AB "TNT solvation_type{COSMO-SMD:acetone} + hydroxide solvation_type{COSMO-SMD:acetone} --> TNT-1-OH- solvation_type{COSMO-SMD:acetone}"
10884 14.213 16.006 29.348 0.899 30.248 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe}"
10831 -76.817 -72.064 -49.359 38.261 -11.098 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
10830 -71.301 -67.158 -43.664 37.558 -6.106 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
10829 -84.000 -79.461 -57.403 40.045 -17.358 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
10828 -63.019 -58.407 -35.824 37.964 2.139 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> CC1(O)[C-](N(=O)=O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{b3lyp}"
10827 -76.817 -72.067 -49.581 38.002 -11.579 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + 2 [OH-] xc{pbe0} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe0}"
10826 -71.301 -67.156 -43.711 37.278 -6.432 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + 2 [OH-] xc{pbe} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{pbe}"
10825 -84.000 -79.351 -57.039 39.854 -17.185 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + 2 [OH-] xc{m06-2x} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{m06-2x}"
10824 -63.019 -58.409 -35.819 37.724 1.904 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + 2 [OH-] xc{b3lyp} --> C[C@]1(O)[C-](N(=O)=O)C=C(N(=O)=O)[C@@H](O)[C-]1N(=O)=O xc{b3lyp}"
10704 -41.180 -42.003 -44.087 0.000 -44.087 AB + C --> AC + B "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-3- theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0}"
10700 -72.897 -73.311 -75.215 0.000 -75.215 AB + C --> AC + B "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-0- theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0}"
10699 -81.831 -79.451 -68.686 0.000 -68.686 A + B --> AB "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-1-OH- theory{pspw4} xc{pbe0}"
10694 -79.282 -76.665 -67.336 0.000 -67.336 A + B --> AB "TNT theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> TNT-3-OH- theory{pspw4} xc{pbe0}"
10693 -51.490 -51.269 -53.733 24.790 -28.944 AB + C --> AC + B "TNT xc{pbe} + [OH-] xc{pbe} --> TNT-4-OH xc{pbe} + nitrite xc{pbe}"
10692 -57.701 -57.963 -61.028 27.194 -33.834 AB + C --> AC + B "TNT xc{m06-2x} + [OH-] xc{m06-2x} --> TNT-4-OH xc{m06-2x} + nitrite xc{m06-2x}"
10451 -2.970 -3.408 -5.229 0.734 -4.495 EA + BCD --> AB + CDE "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-4-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
9549 115.929 107.932 97.153 -2.788 94.365 AB + CD --> AD + BC "TNT --> O=N(=O)C1=C2C(=C2C(=C1C)N(=O)=O)N(=O)=O + [H][H]"
8923 23.681 26.143 37.929 -0.976 36.953 AB + C --> AC + B "TNT + water --> O=N(=[OH])C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O"
8922 22.853 25.180 37.930 1.160 39.090 A + B + CD --> AC + BD "TNT + water --> O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=[OH])O)N(=O)=O"
8921 22.853 25.180 37.930 1.160 39.090 A + B + CD --> AC + BD "TNT + water --> O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=[OH])O)N(=O)=O"
8076 142.417 144.891 157.310 -120.669 36.641 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
8075 142.417 144.891 157.310 -120.669 36.641 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
8057 140.442 142.607 155.696 -119.548 36.148 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
8056 140.442 142.607 155.696 -119.548 36.148 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
8055 391.769 387.784 387.559 -137.649 249.910 AB + C --> AC + B "TNT + water --> O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{-1} + [OH] ^{1}"
8054 21.637 23.956 36.979 0.637 37.617 A + B + CD --> AC + BD "TNT + water --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=[OH])=O)O)N(=O)=O"
8053 21.637 23.956 36.979 0.637 37.617 A + B + CD --> AC + BD "TNT + water --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=[OH])=O)O)N(=O)=O"
8011 15.207 16.997 30.241 1.232 31.472 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe}"
7957 -88.704 -86.405 -74.742 60.483 -14.259 A + B + CD --> AC + BD "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
7956 -88.704 -86.405 -74.742 60.483 -14.259 A + B + CD --> AC + BD "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
7955 -88.704 -86.405 -74.742 60.483 -14.259 A + B + CD --> AC + BD "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
7954 -88.704 -86.405 -74.742 60.483 -14.259 A + B + CD --> AC + BD "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O ^{-1}"
7924 -41.479 -41.954 -43.311 50.153 6.842 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O xc{pbe} + O xc{pbe}"
7923 -75.265 -75.156 -74.213 55.723 -18.489 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
7871 11.080 12.401 25.733 3.521 29.254 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
7870 11.080 12.401 25.733 3.521 29.254 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
7755 17.739 20.171 34.162 1.657 35.819 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe0}"
7754 16.428 18.788 31.938 1.335 33.273 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe0}"
7701 12.795 14.593 27.881 3.860 31.740 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
7700 12.795 14.593 27.881 3.860 31.740 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
7575 14.127 13.359 13.177 -6.095 7.082 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=P(O)(O)[O-] --> Cc1c(N(=O)=O)cc(OP(=O)(O)O)cc1N(=O)=O + O=N[O-]"
7574 11.398 10.568 11.439 -8.319 3.119 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O=P(O)(O)[O-] --> Cc1c(OP(=O)(O)O)cc(N(=O)=O)cc1N(=O)=O + O=N[O-]"
7560 -4.948 -5.055 -6.389 1.926 -4.463 EA + BCD --> AB + CDE "TNT xc{pbe0} + water xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
7558 -1.025 -1.052 -2.187 0.184 -2.003 EA + BCD --> AB + CDE "TNT xc{pbe0} + water xc{pbe0} --> TNT-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
7467 143.495 146.179 158.560 -120.056 38.504 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
7466 143.495 146.179 158.560 -120.056 38.504 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
7459 -44.025 -44.287 -46.123 51.821 5.698 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3- xc{pbe0} + water xc{pbe0}"
7458 -74.634 -74.513 -75.457 57.476 -17.980 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-0- xc{pbe0} + water xc{pbe0}"
7425 141.157 143.427 155.970 -119.003 36.967 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
7424 141.157 143.427 155.970 -119.003 36.967 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
6931 -42.352 -42.824 -43.594 56.470 12.876 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
6930 -73.448 -73.467 -73.026 61.380 -11.646 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD}"
6923 -54.421 -54.169 -56.623 28.810 -27.813 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
6922 -76.691 -74.069 -62.462 63.740 1.278 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
6921 -79.281 -77.118 -64.977 64.750 -0.227 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O solvation_type{COSMO-SMD}"
6821 17.739 20.173 34.163 1.616 35.780 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe0}"
6820 16.428 18.789 31.939 1.295 33.234 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe0}"
6819 12.795 14.595 27.882 3.819 31.701 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
6818 12.795 14.595 27.882 3.819 31.701 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe0}"
6817 15.207 16.999 30.243 1.181 31.424 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{pbe}"
6816 18.070 20.427 33.251 2.804 36.054 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{m06-2x}"
6815 22.853 25.195 38.127 0.828 38.955 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O xc{b3lyp}"
6814 14.213 16.008 29.350 0.849 30.199 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{pbe}"
6813 17.906 20.491 33.006 0.000 33.006 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> CC1=C(N(=O)=O)C(O)/C(=N(=O)/O)C=C1N(=O)=O theory{pspw4} xc{pbe}"
6812 16.847 19.334 32.384 0.000 32.384 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + O theory{pspw4} xc{pbe} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O theory{pspw4} xc{pbe}"
6811 16.846 19.319 32.137 2.682 34.819 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O xc{m06-2x}"
6810 11.080 12.402 25.735 3.471 29.205 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
6809 11.080 12.402 25.735 3.471 29.205 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{pbe}"
6808 12.680 14.857 28.046 5.170 33.216 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
6807 12.680 14.857 28.046 5.170 33.216 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{m06-2x}"
6805 13.667 15.798 28.599 0.000 28.599 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O theory{pspw4} xc(pbe}"
6804 13.667 15.798 28.599 0.000 28.599 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O theory{pspw4} xc(pbe}"
6685 144.279 146.563 157.947 0.000 157.947 A + B + CD --> AC + BD "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
6684 144.279 146.563 157.947 0.000 157.947 A + B + CD --> AC + BD "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
6585 -42.352 -42.805 -43.978 20.690 -23.288 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-3- solvation_type{COSMO-SMD:toluene} + water solvation_type{COSMO-SMD:toluene}"
6584 -73.447 -73.452 -73.362 24.810 -48.552 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-0- solvation_type{COSMO-SMD:toluene} + water solvation_type{COSMO-SMD:toluene}"
6583 -76.691 -74.038 -62.858 26.510 -36.348 A + B --> AB "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-3-OH- solvation_type{COSMO-SMD:toluene}"
6582 -79.280 -77.102 -65.377 27.330 -38.047 A + B --> AB "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-1-OH- solvation_type{COSMO-SMD:toluene}"
6558 21.637 23.938 36.834 0.608 37.442 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O --> CC/1=C(N(=O)=O)C=C(N(=O)=O)C(O)C1=N(=O)/O"
6418 180.277 179.781 179.917 -125.510 54.407 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6417 183.950 183.440 183.274 -124.760 58.514 AB + C --> AC + B "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6416 183.108 182.683 182.265 -125.590 56.675 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
6415 154.020 153.586 153.985 -119.450 34.535 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6414 153.038 153.036 154.200 -119.040 35.160 AB + C --> AC + B "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6413 149.467 149.566 150.798 -119.870 30.928 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
6412 -2.968 -3.473 -5.161 1.870 -3.291 EA + BCD --> AB + CDE "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6411 -2.221 -2.297 -3.997 2.740 -1.257 EA + BCD --> AB + CDE "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6410 -7.417 -7.578 -9.487 2.590 -6.897 EA + BCD --> AB + CDE "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6409 -6.843 -6.972 -8.098 3.060 -5.038 EA + BCD --> AB + CDE "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6408 143.163 145.412 157.078 -116.490 40.588 A + B + CD --> AC + BD "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6407 143.163 145.412 157.078 -116.490 40.588 A + B + CD --> AC + BD "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6406 149.610 152.210 164.398 -116.750 47.648 A + B + CD --> AC + BD "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6405 149.610 152.210 164.398 -116.750 47.648 A + B + CD --> AC + BD "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6404 142.938 145.620 158.293 -117.590 40.703 A + B + CD --> AC + BD "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
6403 142.938 145.620 158.293 -117.590 40.703 A + B + CD --> AC + BD "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
6402 139.725 141.760 153.721 -115.270 38.451 A + B + CD --> AC + BD "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6401 139.725 141.760 153.721 -115.270 38.451 A + B + CD --> AC + BD "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + 2 water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6400 147.021 149.145 161.880 -115.600 46.280 A + B + CD --> AC + BD "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6399 147.021 149.145 161.880 -115.600 46.280 A + B + CD --> AC + BD "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + 2 water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6398 140.442 142.544 155.121 -116.380 38.741 A + B + CD --> AC + BD "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
6397 140.442 142.544 155.121 -116.380 38.741 A + B + CD --> AC + BD "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + 2 water xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol} + [OH3+] xc{pbe} solvation_type{COSMO-SMD:methanol}"
6396 -48.810 -49.186 -50.057 54.410 4.353 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6395 -42.351 -42.808 -43.983 54.110 10.127 AB + C --> AC + B "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6394 -41.469 -41.947 -43.388 52.850 9.462 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
6393 -75.067 -75.381 -75.989 60.470 -15.519 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6392 -73.263 -73.211 -73.056 59.830 -13.226 AB + C --> AC + B "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6391 -75.111 -75.064 -74.855 58.570 -16.285 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-0- xc{pbe} solvation_type{COSMO-SMD:methanol} + water xc{pbe} solvation_type{COSMO-SMD:methanol}"
6390 -57.697 -58.024 -60.957 28.170 -32.787 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6389 -51.490 -51.274 -53.683 27.110 -26.573 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-4-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
6388 -62.147 -62.128 -65.283 28.890 -36.393 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrite xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6387 -55.974 -55.796 -58.104 27.410 -30.694 AB + C --> AC + B "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-2-OH xc{pbe} solvation_type{COSMO-SMD:methanol} + nitrite xc{pbe} solvation_type{COSMO-SMD:methanol}"
6386 -85.924 -83.555 -72.896 63.430 -9.466 A + B --> AB "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6385 -76.691 -74.038 -62.858 62.120 -0.738 A + B --> AB "TNT xc{b3lyp} solvation_type{COSMO-SMD:methanol} + hydroxide xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6384 -81.640 -79.010 -67.361 60.850 -6.511 A + B --> AB "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-3-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
6383 -89.362 -87.207 -76.252 64.650 -11.602 A + B --> AB "TNT xc{m06-2x} solvation_type{COSMO-SMD:methanol} + hydroxide xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6382 -84.135 -82.086 -70.533 62.060 -8.473 A + B --> AB "TNT xc{pbe} solvation_type{COSMO-SMD:methanol} + hydroxide xc{pbe} solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- xc{pbe} solvation_type{COSMO-SMD:methanol}"
6369 -62.150 -62.201 -65.351 0.000 -65.351 AB + C --> AC + B "TNT xc{m06-2x} solvation_type{None} + hydroxide xc{m06-2x} solvation_type{None} --> TNT-2-OH xc{m06-2x} solvation_type{None} + nitrite xc{m06-2x} solvation_type{None}"
6353 -59.043 -58.826 -61.123 26.740 -34.383 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:m-cresol} + hydroxide solvation_type{COSMO-SMD:m-cresol} --> TNT-2-OH solvation_type{COSMO-SMD:m-cresol} + nitrite solvation_type{COSMO-SMD:m-cresol}"
6228 -59.043 -58.826 -61.123 8.960 -52.163 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-2-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
6209 -54.421 -54.152 -57.022 8.950 -48.072 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:toluene} + hydroxide solvation_type{COSMO-SMD:toluene} --> TNT-4-OH solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
6207 -79.280 -77.102 -65.377 63.270 -2.107 A + B --> AB "TNT solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> TNT-1-OH- solvation_type{COSMO-SMD:methanol}"
6206 -54.421 -54.152 -57.022 27.980 -29.042 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> TNT-4-OH solvation_type{COSMO-SMD:methanol} + nitrite solvation_type{COSMO-SMD:methanol}"
6205 -59.043 -58.826 -61.123 28.300 -32.823 AB + C --> AC + B "TNT solvation_type{COSMO-SMD:methanol} + hydroxide solvation_type{COSMO-SMD:methanol} --> TNT-2-OH solvation_type{COSMO-SMD:methanol} + nitrite solvation_type{COSMO-SMD:methanol}"
6181 18.097 19.915 33.034 3.337 36.371 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
6180 18.097 19.915 33.034 3.337 36.371 A + B + CD --> AC + BD "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{b3lyp} + O xc{b3lyp} --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1[N+](=O)O xc{b3lyp}"
6168 -48.813 -49.126 -50.128 53.082 2.954 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1C(N(=O)=O)=CC(N(=O)=O)=[C-]C=1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
6167 -77.359 -75.049 -64.672 0.000 -64.672 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe} + [OH-] theory{pspw4} xc{pbe} --> C[C@@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc{pbe}"
5747 144.259 146.692 158.311 -118.032 40.280 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
5746 144.259 146.692 158.311 -118.032 40.280 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-3-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
5745 149.263 151.868 163.927 -119.965 43.962 A + B + CD --> AC + BD "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
5744 149.263 151.868 163.927 -119.965 43.962 A + B + CD --> AC + BD "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-3-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
5743 143.495 146.191 158.571 -120.137 38.435 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
5742 143.495 146.191 158.571 -120.137 38.435 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-3-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
5741 139.727 141.819 153.760 -117.019 36.741 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
5740 139.727 141.819 153.760 -117.019 36.741 A + B + CD --> AC + BD "TNT theory{dft} xc{m06-2x} + 2 water theory{dft} xc{m06-2x} --> TNT-1-OH- theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x}"
5739 142.417 144.897 157.317 -120.770 36.546 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
5738 142.417 144.897 157.317 -120.770 36.546 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-3-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
5737 147.020 149.233 161.753 -118.874 42.880 A + B + CD --> AC + BD "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-1-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
5736 147.020 149.233 161.753 -118.874 42.880 A + B + CD --> AC + BD "TNT theory{dft} xc{b3lyp} + 2 water theory{dft} xc{b3lyp} --> TNT-1-OH- theory{dft} xc{b3lyp} + [OH3+] theory{dft} xc{b3lyp}"
5735 141.157 143.439 155.982 -119.084 36.898 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
5734 141.157 143.439 155.982 -119.084 36.898 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe0} + 2 water theory{dft} xc{pbe0} --> TNT-1-OH- theory{dft} xc{pbe0} + [OH3+] theory{dft} xc{pbe0}"
5733 140.442 142.613 155.702 -119.649 36.053 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
5732 140.442 142.613 155.702 -119.649 36.053 A + B + CD --> AC + BD "TNT theory{dft} xc{pbe} + 2 water theory{dft} xc{pbe} --> TNT-1-OH- theory{dft} xc{pbe} + [OH3+] theory{dft} xc{pbe}"
5731 146.640 149.396 161.157 0.000 161.157 A + B + CD --> AC + BD "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
5730 146.640 149.396 161.157 0.000 161.157 A + B + CD --> AC + BD "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-3-OH- theory{pspw4} + [OH3+] theory{pspw4}"
5729 144.444 146.728 158.403 0.000 158.403 A + B + CD --> AC + BD "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
5728 144.444 146.728 158.403 0.000 158.403 A + B + CD --> AC + BD "TNT theory{pspw4} + 2 water theory{pspw4} --> TNT-1-OH- theory{pspw4} + [OH3+] theory{pspw4}"
5727 -0.369 -0.434 -2.854 0.000 -2.854 EA + BCD --> AB + CDE "TNT theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0} --> TNT-4-OH theory{pspw4} xc{pbe0} + nitrous acid theory{pspw4} xc{pbe0}"
5726 -5.246 -5.367 -8.309 0.000 -8.309 EA + BCD --> AB + CDE "TNT theory{pspw4} xc{pbe0} + water theory{pspw4} xc{pbe0} --> TNT-2-OH theory{pspw4} xc{pbe0} + nitrous acid theory{pspw4} xc{pbe0}"
5725 -55.976 -55.694 -56.707 0.000 -56.707 AB + C --> AC + B "TNT xc{pbe} solvation_type{None} + hydroxide xc{pbe} solvation_type{None} --> TNT-2-OH xc{pbe} solvation_type{None} + nitrite xc{pbe} solvation_type{None}"
5724 -59.043 -58.856 -60.744 0.000 -60.744 AB + C --> AC + B "TNT xc{b3lyp} solvation_type{None} + hydroxide xc{b3lyp} solvation_type{None} --> TNT-2-OH xc{b3lyp} solvation_type{None} + nitrite xc{b3lyp} solvation_type{None}"
5723 -58.878 -58.721 -62.218 0.000 -62.218 AB + C --> AC + B "TNT xc{pbe0} solvation_type{None} + hydroxide xc{pbe0} solvation_type{None} --> TNT-2-OH xc{pbe0} solvation_type{None} + nitrite xc{pbe0} solvation_type{None}"
5722 183.960 183.401 182.141 -128.040 54.101 AB + C --> AC + B "TNT + water --> TNT-3- + [OH3+]"
5721 152.853 152.874 153.685 -123.728 29.956 AB + C --> AC + B "TNT + water --> TNT-0- + [OH3+]"
5712 -84.828 -82.275 -71.663 63.341 -8.321 A + B --> AB "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-3-OH- xc{m06-2x}"
5711 -89.360 -87.148 -76.214 64.354 -11.860 A + B --> AB "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-1-OH- xc{m06-2x}"
5710 -75.070 -75.320 -77.008 59.793 -17.215 AB + C --> AC + B "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-0- xc{m06-2x} + water xc{m06-2x}"
5143 9.424 7.032 2.753 11.447 14.199 AB + C --> AC + B "TNT + chloride ^{-1} --> Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
5056 -2.809 -2.853 -4.021 0.000 -4.021 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-4-OH theory{pspw} + N(=O)O theory{pspw}"
5043 -1.831 -1.817 -2.147 0.767 -1.380 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + O theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=NO theory{ccsd(t)}"
5042 -0.663 -0.662 -2.359 0.000 -2.359 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=NO theory{pspw4}"
5038 2.758 2.772 2.442 0.767 3.209 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{mp2} + O theory{mp2} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{mp2} + O=NO theory{mp2}"
5017 -16.082 -16.768 -15.740 -3.608 -19.348 AB + CD --> AD + BC "Cc1ccc(N(=O)=O)cc1N(=O)=O + O=N(=O)O --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
4930 -4.994 -5.015 -6.435 -0.133 -6.568 EA + BCD --> AB + CDE "TNT theory{ccsd(t)} + water theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
4820 -74.976 -72.252 -61.504 0.000 -61.504 A + B --> AB "TNT theory{pspw4} + hydroxide ^{-1} theory{pspw4} --> O=N(=O)C1=C(C)C(=[CH](C(=C1)N(=O)=O)O)N(=O)=O ^{-1} theory{pspw4}"
4299 -8.218 -8.285 -10.201 1.103 -9.098 EA + BCD --> AB + CDE "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-2-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
4281 -2.967 -3.417 -5.258 0.733 -4.526 EA + BCD --> AB + CDE "TNT xc{m06-2x} + water xc{m06-2x} --> TNT-4-OH xc{m06-2x} + N(=O)O xc{m06-2x}"
3940 -52.102 -51.850 -55.468 0.000 -55.468 AB + C --> AC + B "TNT theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> TNT-4-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
3939 -56.979 -56.783 -60.923 0.000 -60.923 AB + C --> AC + B "TNT theory{pspw4} xc{pbe0} + hydroxide theory{pspw4} xc{pbe0} --> TNT-2-OH theory{pspw4} xc{pbe0} + nitrite theory{pspw4} xc{pbe0}"
3937 -84.197 -81.466 -70.099 61.008 -9.091 A + B --> AB "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3-OH- xc{pbe0}"
3936 -82.161 -79.739 -68.343 59.435 -8.909 A + B --> AB "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3-OH- xc{pbe}"
3935 -86.535 -84.218 -72.689 62.060 -10.628 A + B --> AB "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-1-OH- xc{pbe0}"
3934 -84.136 -82.023 -69.958 60.556 -9.402 A + B --> AB "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-1-OH- xc{pbe}"
3933 -74.634 -74.514 -75.458 57.517 -17.941 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-0- xc{pbe0} + water xc{pbe0}"
3932 -75.265 -75.158 -74.215 55.774 -18.441 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-0- xc{pbe} + water xc{pbe}"
3931 -44.025 -44.288 -46.124 51.862 5.737 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-3- xc{pbe0} + water xc{pbe0}"
3930 -41.479 -41.956 -43.313 50.203 6.891 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-3- xc{pbe} + water xc{pbe}"
3098 -31.797 -28.127 -31.273 -9.245 -40.519 AB + CD --> ACB + D "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H][H] --> Cc1c(N=O)cc(N(=O)=O)cc1N(=O)=O + O"
3088 -26.808 -25.608 -24.481 -49.812 -74.293 AB + CD --> AD + BC "OO ^{-2} + TNT --> OCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O + O ^{-2}"
2419 -0.637 -0.591 -2.169 0.000 -2.169 EA + BCD --> AB + CDE "TNT theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> TNT-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
2418 -2.447 9.507 15.426 3.595 19.020 EA + BCD --> AB + CDE "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2416 -7.373 -7.338 -8.902 0.000 -8.902 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
2411 -11.383 -11.470 -13.063 1.395 -11.669 EA + BCD --> AB + CDE "TNT theory{dft} xc{m06-2x} basis{6-31G*} + water theory{dft} xc{m06-2x} basis{6-31G*} --> TNT-2-OH theory{dft} xc{m06-2x} basis{6-31G*} + nitrous acid theory{dft} xc{m06-2x} basis{6-31G*}"
2407 -4.948 -5.053 -6.388 1.886 -4.502 EA + BCD --> AB + CDE "TNT xc{pbe0} + water xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
2359 -8.554 -8.692 -10.164 0.000 -10.164 EA + BCD --> AB + CDE "TNT xc{pbe} solvation_type{None} basis{6-31G*} + water xc{pbe} solvation_type{None} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{None} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{None} basis{6-31G*}"
2304 -4.059 -4.187 -5.875 1.313 -4.562 EA + BCD --> AB + CDE "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2275 -7.455 4.680 10.634 4.726 15.360 EA + BCD --> AB + CDE "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2230 -5.783 -5.641 -7.309 0.000 -7.309 EA + BCD --> AB + CDE "TNT theory{pspw4} + water theory{pspw4} --> TNT-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
2229 -9.349 -9.418 -11.219 1.197 -10.022 EA + BCD --> AB + CDE "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2223 -5.784 -6.026 -9.063 0.000 -9.063 EA + BCD --> AB + CDE "TNT xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> TNT-2-OH xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
2189 -7.625 -7.646 -9.066 -0.083 -9.149 EA + BCD --> AB + CDE "TNT + water --> TNT-2-OH + nitrous acid"
2179 -1.025 -1.051 -2.186 0.143 -2.043 EA + BCD --> AB + CDE "TNT xc{pbe0} + water xc{pbe0} --> TNT-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
2114 59.826 59.501 62.091 -25.375 36.716 AB + C --> AC + B "TNT-2-OH + nitrite --> TNT + hydroxide"
1997 -59.044 -58.858 -60.612 42.640 -17.972 AB + C --> AC + B "TNT theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + hydroxide theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> TNT-2-OH theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + nitrite theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
1962 -2.221 -2.219 -3.963 -0.144 -4.108 EA + BCD --> AB + CDE "TNT + water --> CC1=C(C=C(C=C1[N](=O)=O)O)[N](=O)=O + N(O)=O"
1423 -54.968 -49.707 -43.140 -4.134 -47.274 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1[N](=O)O"
1422 -55.247 -50.016 -43.549 -4.573 -48.122 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
1260 59.826 59.501 62.091 -25.375 36.716 AB + C --> AC + B "TNT-2-OH + nitrite --> TNT + hydroxide"
1253 -757.239 -745.718 -731.051 509.500 -24.352 A + BCD + E --> ABCDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H+] + [H+] + [SHE] + [SHE] --> Cc1c(N(O)O)cc(N(=O)=O)cc1N(=O)=O"
1242 -757.066 -745.484 -730.638 509.888 -23.550 A + BCD + E --> ABCDE "TNT + 2.00 [H+] ^{1} + 2.00 [SHE] --> ON(c1cc(N(=O)=O)c(c(c1)N(=O)=O)C)O"
1214 -48.218 -47.811 -50.084 0.000 -50.084 AB + C --> AC + B "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-4-OH theory{pspw} + nitrite theory{pspw}"
1189 -52.782 -52.297 -54.965 0.000 -54.965 AB + C --> AC + B "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-2-OH theory{pspw} + nitrite theory{pspw}"
1183 -52.545 -52.314 -54.886 27.482 -27.404 AB + C --> AC + B "TNT theory{dft} xc{blyp} parse_output{grxn(gas)} + hydroxide theory{dft} xc{blyp} parse_output{grxn(gas)} --> TNT-4-OH theory{dft} xc{blyp} parse_output{grxn(gas)} + nitrite theory{dft} xc{blyp} parse_output{grxn(gas)}"
1164 -2.967 -3.417 -5.258 0.733 -4.526 EA + BCD --> AB + CDE "TNT xc{m06-2x} parse_output{grxn(aq)} + water xc{m06-2x} parse_output{grxn(aq)} --> TNT-4-OH xc{m06-2x} parse_output{grxn(aq)} + N(=O)O xc{m06-2x} parse_output{grxn(aq)}"
1163 -2.809 -2.853 -4.021 0.000 -4.021 EA + BCD --> AB + CDE "TNT theory{pspw} parse_output{grxn(aq)} + water theory{pspw} parse_output{grxn(aq)} --> TNT-4-OH theory{pspw} parse_output{grxn(aq)} + N(=O)O theory{pspw} parse_output{grxn(aq)}"
1162 -8.218 -8.285 -10.201 1.103 -9.098 EA + BCD --> AB + CDE "TNT xc{m06-2x} parse_output{grxn(aq)} + water xc{m06-2x} parse_output{grxn(aq)} --> TNT-2-OH xc{m06-2x} parse_output{grxn(aq)} + N(=O)O xc{m06-2x} parse_output{grxn(aq)}"
1155 -57.698 -57.972 -61.057 27.193 -33.864 AB + C --> AC + B "TNT theory{dft} xc{m06-2x} parse_output{grxn(gas)} + hydroxide theory{dft} xc{m06-2x} parse_output{grxn(gas)} --> TNT-4-OH theory{dft} xc{m06-2x} parse_output{grxn(gas)} + nitrite theory{dft} xc{m06-2x} parse_output{grxn(gas)}"
1154 -52.186 -51.883 -53.922 25.523 -28.399 AB + C --> AC + B "TNT theory{dft} xc{pbe} parse_output{grxn(gas)} + hydroxide theory{dft} xc{pbe} parse_output{grxn(gas)} --> TNT-4-OH theory{dft} xc{pbe} parse_output{grxn(gas)} + nitrite theory{dft} xc{pbe} parse_output{grxn(gas)}"
1112 -79.573 -78.812 -81.270 29.624 -51.646 AB + C --> AC + B "TNT theory{ccsd(t)} basis{6-31G*} + hydroxide theory{ccsd(t)} basis{6-31G*} --> TNT-2-OH theory{ccsd(t)} basis{6-31G*} + nitrite theory{ccsd(t)} basis{6-31G*}"
1037 -56.490 -56.250 -58.772 24.762 -34.011 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-2-OH xc{pbe} + nitrite xc{pbe}"
1036 -62.949 -62.841 -66.000 27.563 -38.437 AB + C --> AC + B "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
1035 75553.744 75486.283 75497.676 0.000 75497.676 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
1034 -370.139 -364.878 -358.311 254.861 -4.850 A + B --> AB "TNT + [H+] ^{1} + [SHE] --> O=N(=O)c1cc(N(=O)=[OH])c(c(c1)N(=O)=O)C mult{2}"
1029 -370.418 -365.187 -358.720 254.421 -5.698 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [H+] + [SHE] --> Cc1c(N(=O)=O)cc([N](=O)O)cc1N(=O)=O"
1004 -152.463 -154.183 -156.070 130.703 -25.367 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [S-][S-] --> Cc1c(S[S-])cc(N(=O)=O)cc1N(=O)=O + O=N[O-]"
986 -8.554 -8.692 -10.164 0.000 -10.164 EA + BCD --> AB + CDE "TNT xc{pbe} solvation_type{None} basis{6-31G*} + water xc{pbe} solvation_type{None} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{None} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{None} basis{6-31G*}"
799 -17.231 -18.168 -20.894 3.501 -17.393 AB + C --> AC + B "TNT + [SH-] --> c1(C)c(S)cc(N(=O)=O)cc1N(=O)=O + nitrite"
798 -14.502 -15.374 -18.239 2.607 -15.632 AB + C --> AC + B "TNT + [SH-] ^{-1} --> Sc1cc(N(=O)=O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
797 -8.554 -8.692 -10.164 0.000 -10.164 EA + BCD --> AB + CDE "TNT xc{pbe} solvation_type{None} basis{6-31G*} + water xc{pbe} solvation_type{None} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{None} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{None} basis{6-31G*}"
796 -56.822 -56.618 -58.860 28.204 -30.656 AB + C --> AC + B "TNT xc{blyp} + hydroxide xc{blyp} --> TNT-2-OH xc{blyp} + nitrite xc{blyp}"
795 -9.349 -9.418 -11.219 1.197 -10.022 EA + BCD --> AB + CDE "TNT xc{pbe} solvation_type{COSMO} basis{6-31G*} + water xc{pbe} solvation_type{COSMO} basis{6-31G*} --> TNT-2-OH xc{pbe} solvation_type{COSMO} basis{6-31G*} + nitrous acid xc{pbe} solvation_type{COSMO} basis{6-31G*}"
788 -80.082 -79.350 -82.312 28.965 -53.346 AB + C --> AC + B "TNT xc{pbe} basis{6-31G*} + hydroxide xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrite xc{pbe} basis{6-31G*}"
747 -66.878 -66.507 -69.321 31.905 -37.416 AB + C --> AC + B "TNT basis{Def2-TZVP} + hydroxide basis{Def2-TZVP} --> TNT-2-OH basis{Def2-TZVP} + nitrite basis{Def2-TZVP}"
727 -53.431 -52.914 -56.602 0.000 -56.602 AB + C --> AC + B "TNT theory{pspw} xc{blyp} + hydroxide theory{pspw} xc{blyp} --> TNT-2-OH theory{pspw} xc{blyp} + nitrite theory{pspw} xc{blyp}"
718 -4.994 -5.015 -6.435 -0.133 -6.568 EA + BCD --> AB + CDE "TNT theory{ccsd(t)} + water theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
701 -81.919 -81.158 -83.617 29.624 -53.993 AB + C --> AC + B "TNT basis{6-31G*} + hydroxide basis{6-31G*} --> TNT-2-OH basis{6-31G*} + nitrite basis{6-31G*}"
680 -11.383 -11.470 -13.063 1.395 -11.669 EA + BCD --> AB + CDE "TNT theory{dft} xc{m06-2x} basis{6-31G*} + water theory{dft} xc{m06-2x} basis{6-31G*} --> TNT-2-OH theory{dft} xc{m06-2x} basis{6-31G*} + nitrous acid theory{dft} xc{m06-2x} basis{6-31G*}"
602 -74.998 -72.216 -61.462 0.000 -61.462 A + B --> AB "TNT theory{pspw4} + hydroxide theory{pspw4} --> TNT-3-OH- theory{pspw4}"
600 -77.194 -74.883 -64.216 0.000 -64.216 A + B --> AB "TNT theory{pspw4} + hydroxide theory{pspw4} --> TNT-1-OH- theory{pspw4}"
536 -36.208 -36.965 -38.919 0.000 -38.919 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} + O theory{pspw4}"
535 -71.253 -71.457 -73.552 0.000 -73.552 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4}"
457 -16.082 -16.762 -15.732 -3.548 -19.280 AB + CD --> AD + BC "Cc1ccc(N(=O)=O)cc1N(=O)=O + O=N(=O)O --> Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
435 -75.582 -72.958 -62.183 60.210 -1.973 A + B --> AB "TNT + hydroxide ^{-1} --> O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1}"
416 -44.005 -41.568 -30.234 0.000 -30.234 A + B --> AB "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-1-OH- theory{pspw}"
415 -7.373 -7.338 -8.902 0.000 -8.902 EA + BCD --> AB + CDE "TNT theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + water theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} --> O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} + ON=O theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None}"
400 -59.826 -59.501 -62.091 25.365 -36.726 AB + C --> AC + B "TNT + 2.00 hydroxide ^{-1} mult{1} --> CC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O + [N](=O)=O ^{-1} mult{1} + [OH] ^{-1} mult{1}"
399 -75.582 -72.958 -62.183 60.210 -1.973 A + B --> AB "TNT + 2.00 hydroxide ^{-1} mult{1} --> CC=1C(=CC(=[C]([H])(C=1[N](=O)=O)O)[N](=O)=O)[N](=O)=O ^{-1} mult{1} + [OH] ^{-1} mult{1}"
370 -2.887 -3.709 -6.472 1.215 -5.257 EA + BCD --> AB + CDE "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
369 -7.894 -8.536 -11.263 2.346 -8.917 EA + BCD --> AB + CDE "TNT xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> TNT-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
348 -4.059 -4.187 -5.875 1.313 -4.562 EA + BCD --> AB + CDE "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
347 -9.349 -9.418 -11.219 1.197 -10.022 EA + BCD --> AB + CDE "TNT xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> TNT-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
336 -1.025 -1.051 -2.186 0.143 -2.043 EA + BCD --> AB + CDE "TNT xc{pbe0} + water xc{pbe0} --> TNT-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
335 -0.637 -0.591 -2.169 0.000 -2.169 EA + BCD --> AB + CDE "TNT theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> TNT-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
334 -5.784 -6.026 -9.063 0.000 -9.063 EA + BCD --> AB + CDE "TNT xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> TNT-2-OH xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
333 -4.948 -5.053 -6.388 1.886 -4.502 EA + BCD --> AB + CDE "TNT xc{pbe0} + water xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
332 -5.783 -5.641 -7.309 0.000 -7.309 EA + BCD --> AB + CDE "TNT theory{pspw4} + water theory{pspw4} --> TNT-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
331 -7.373 -7.338 -8.902 0.000 -8.902 EA + BCD --> AB + CDE "TNT theory{pspw} + water theory{pspw} --> TNT-2-OH theory{pspw} + nitrous acid theory{pspw}"
322 -7.625 -7.646 -9.066 -0.083 -9.149 EA + BCD --> AB + CDE "TNT + water --> TNT-2-OH + nitrous acid"
287 -56.490 -56.250 -58.772 24.772 -34.000 AB + C --> AC + B "TNT xc{pbe} + hydroxide xc{pbe} --> TNT-2-OH xc{pbe} + nitrite xc{pbe}"
257 -58.878 -58.691 -61.244 28.016 -33.227 AB + C --> AC + B "TNT xc{pbe0} + hydroxide xc{pbe0} --> TNT-2-OH xc{pbe0} + nitrite xc{pbe0}"
256 -55.074 -54.964 -57.616 29.471 -28.146 AB + C --> AC + B "TNT xc{lda} + hydroxide xc{lda} --> TNT-2-OH xc{lda} + nitrite xc{lda}"
255 -52.875 -52.355 -55.146 0.000 -55.146 AB + C --> AC + B "TNT theory{pspw4} + hydroxide theory{pspw4} --> TNT-2-OH theory{pspw4} + nitrite theory{pspw4}"
213 -56.319 -55.994 -58.584 25.445 -33.139 AB + C --> AC + B "TNT theory{ccsd(t)} + hydroxide theory{ccsd(t)} --> TNT-2-OH theory{ccsd(t)} + nitrite theory{ccsd(t)}"
138 -53.156 -52.795 -54.296 26.345 -27.950 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
137 -1.831 -1.817 -2.147 0.767 -1.380 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{ccsd(t)} + O theory{ccsd(t)} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{ccsd(t)} + O=NO theory{ccsd(t)}"
136 2.758 2.772 2.442 0.767 3.209 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{mp2} + O theory{mp2} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{mp2} + O=NO theory{mp2}"
135 -0.663 -0.662 -2.359 0.000 -2.359 EA + BCD --> AB + CDE "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=NO theory{pspw4}"
134 -47.755 -47.375 -50.196 0.000 -50.196 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} + [OH-] theory{pspw4} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw4} + O=N[O-] theory{pspw4}"
133 -15.375 -14.981 -17.251 0.000 -17.251 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pspw} + [OH-] theory{pspw} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pspw} + O=N[O-] theory{pspw}"
132 -65.996 -65.741 -69.320 966.667 897.347 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{pm3} + [OH-] theory{pm3} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{pm3} + O=N[O-] theory{pm3}"
131 -52.186 -51.883 -53.922 25.534 -28.388 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
130 -57.696 -57.969 -61.054 27.133 -33.921 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
129 -49.153 -48.792 -50.293 26.345 -23.947 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O theory{mp2} + [OH-] theory{mp2} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O theory{mp2} + O=N[O-] theory{mp2}"
128 -54.955 -54.688 -57.042 26.274 -30.768 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
127 -50.850 -50.577 -52.653 27.886 -24.767 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O xc{lda} + [OH-] xc{lda} --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O xc{lda} + O=N[O-] xc{lda}"
72 -51.478 -51.238 -53.950 28.067 -25.883 AB + C --> AC + B "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] theory{mp2} + hydroxide theory{mp2} --> O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{mp2} + nitrite theory{mp2}"
42 -77.038 -74.380 -63.331 60.458 -2.872 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O"
41 -79.281 -77.015 -65.504 61.550 -3.954 A + B --> AB "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1(O)C(N(=O)=O)=C[C-](N(=O)=O)C=C1N(=O)=O"
40 -42.341 -42.847 -45.116 52.383 7.267 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(N(=O)=O)[c-]c1N(=O)=O + O"
39 -73.448 -73.374 -73.573 56.695 -16.878 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + O"
15 -54.422 -54.074 -56.988 25.304 -31.685 AB + C --> AC + B "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
7 -19.939 -19.467 -22.131 0.000 -22.131 AB + C --> AC + B "TNT theory{pspw} + hydroxide theory{pspw} --> TNT-2-OH theory{pspw} + nitrite theory{pspw}"
6 -59.826 -59.501 -62.091 25.365 -36.726 AB + C --> AC + B "TNT + hydroxide --> TNT-2-OH + nitrite"
4 -62.948 -62.838 -65.997 27.503 -38.494 AB + C --> AC + B "TNT xc{m06-2x} + hydroxide xc{m06-2x} --> TNT-2-OH xc{m06-2x} + nitrite xc{m06-2x}"
1 -2.221 -2.219 -3.963 -0.144 -4.108 EA + BCD --> AB + CDE "TNT + water --> CC1=C(C=C(C=C1[N](=O)=O)O)[N](=O)=O + N(O)=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.