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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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The id(s) for emsiles = O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} ^{0} are: 73400
Use id=% instead of esmiles to print other entries.
mformula = C7H6N2O5
iupac = 2-methyl-3,5-dinitrophenol
PubChem = 68131
PubChem LCSS = 68131
cas = 497-56-3
synonyms = 3,5-Dinitro-o-cresol; 2-Methyl-3,5-dinitrophenol; 497-56-3; o-Cresol, 3,5-dinitro-; 3,5-Dinitro-ortho-cresol; Phenol, 2-methyl-3,5-dinitro-; CCRIS 3141; NSC 8734; 4,6-Dinitro-2-hydroxytoluene; AI3-00158; Phenol,2-methyl-3,5-dinitro-; NSC8734; o-Cresol,5-dinitro-; WLN: WNR CQ B1 ENW; SCHEMBL3132904; 2-Methyl-3,5-dinitrophenol #; DTXSID2075423; NSC-8734; ZINC19799860; AKOS024333791; MCULE-6590375339; BS-28894; Phenol, 2-methyl-3,5-dinitro- (9CI); AE-562/43461422
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 = 73400
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-240237-2022-5-7-15:55:57 (download)
lumo-restricted.cube-240237-2022-5-7-15:55:57 (download)
mo_orbital_tifany-163187.out00-9018-2022-7-18-14:5:51 (download)
image_resset: api/image_reset/73400
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 9754.800000 seconds (0 days 2 hours 42 minutes 34 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73400
iupac = 2-methyl-3,5-dinitrophenol
mformula = C7H6N2O5
inchi = InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3
inchikey = KSHJAFFDLKPUMT-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -756.035415 Hartrees
enthalpy correct.= 0.149940 Hartrees
entropy = 109.642 cal/mol-K
solvation energy = -4.950 kcal/mol solvation_type = COSMO-SMD:o-cresol
Sitkoff cavity dispersion = 2.627 kcal/mol
Honig cavity dispersion = 8.837 kcal/mol
ASA solvent accesible surface area = 353.477 Angstrom2
ASA solvent accesible volume = 337.039 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch H1 C2 1.07802
2 Stretch C2 C3 1.38225
3 Stretch C2 C8 1.38979
4 Stretch C3 C4 1.38210
5 Stretch C3 N17 1.47773
6 Stretch C4 H5 1.07655
7 Stretch C4 C6 1.38499
8 Stretch C6 C7 1.39980
9 Stretch C6 N14 1.47860
10 Stretch C7 C8 1.40754
11 Stretch C7 C9 1.50519
12 Stretch C8 O13 1.35968
13 Stretch C9 H10 1.09228
14 Stretch C9 H11 1.08356
15 Stretch C9 H12 1.09261
16 Stretch O13 H20 0.96177
17 Stretch N14 O15 1.22172
18 Stretch N14 O16 1.22534
19 Stretch N17 O18 1.22341
20 Stretch N17 O19 1.22280
21 Bend H1 C2 C3 120.85584
22 Bend H1 C2 C8 120.31448
23 Bend C3 C2 C8 118.82964
24 Bend C2 C3 C4 122.20325
25 Bend C2 C3 N17 118.90584
26 Bend C4 C3 N17 118.89076
27 Bend C3 C4 H5 121.39401
28 Bend C3 C4 C6 117.30606
29 Bend H5 C4 C6 121.29783
30 Bend C4 C6 C7 123.82647
31 Bend C4 C6 N14 115.58862
32 Bend C7 C6 N14 120.57891
33 Bend C6 C7 C8 115.95281
34 Bend C6 C7 C9 124.82723
35 Bend C8 C7 C9 119.19081
36 Bend C2 C8 C7 121.85798
37 Bend C2 C8 O13 115.96011
38 Bend C7 C8 O13 122.18171
39 Bend C7 C9 H10 111.22042
40 Bend C7 C9 H11 112.38129
41 Bend C7 C9 H12 110.49281
42 Bend H10 C9 H11 106.75597
43 Bend H10 C9 H12 108.41339
44 Bend H11 C9 H12 107.37977
45 Bend C8 O13 H20 110.89524
46 Bend C6 N14 O15 117.29551
47 Bend C6 N14 O16 117.52886
48 Bend O15 N14 O16 125.16108
49 Bend C3 N17 O18 117.39137
50 Bend C3 N17 O19 117.42228
51 Bend O18 N17 O19 125.18635
52 Dihedral H1 C2 C3 C4 -179.94288
53 Dihedral H1 C2 C3 N17 -0.08661
54 Dihedral H1 C2 C8 C7 179.83977
55 Dihedral H1 C2 C8 O13 -0.31803
56 Dihedral C2 C3 C4 H5 -179.66629
57 Dihedral C2 C3 C4 C6 0.85366
58 Dihedral C2 C3 N17 O18 1.07492
59 Dihedral C2 C3 N17 O19 -178.95048
60 Dihedral C2 C8 C7 C6 -0.63866
61 Dihedral C2 C8 C7 C9 177.49240
62 Dihedral C2 C8 O13 H20 176.43410
63 Dihedral C3 C2 C8 C7 -0.23786
64 Dihedral C3 C2 C8 O13 179.60434
65 Dihedral C3 C4 C6 C7 -1.84328
66 Dihedral C3 C4 C6 N14 177.26830
67 Dihedral C4 C3 C2 C8 0.13518
68 Dihedral C4 C3 N17 O18 -179.06398
69 Dihedral C4 C3 N17 O19 0.91061
70 Dihedral C4 C6 C7 C8 1.72609
71 Dihedral C4 C6 C7 C9 -176.28625
72 Dihedral C4 C6 N14 O15 37.10812
73 Dihedral C4 C6 N14 O16 -141.57641
74 Dihedral H5 C4 C3 N17 0.47742
75 Dihedral H5 C4 C6 C7 178.67613
76 Dihedral H5 C4 C6 N14 -2.21229
77 Dihedral C6 C4 C3 N17 -179.00264
78 Dihedral C6 C7 C8 O13 179.52898
79 Dihedral C6 C7 C9 H10 -101.42434
80 Dihedral C6 C7 C9 H11 18.20267
81 Dihedral C6 C7 C9 H12 138.12098
82 Dihedral C7 C6 N14 O15 -143.74913
83 Dihedral C7 C6 N14 O16 37.56634
84 Dihedral C7 C8 O13 H20 -3.72425
85 Dihedral C8 C2 C3 N17 179.99146
86 Dihedral C8 C7 C6 N14 -177.34318
87 Dihedral C8 C7 C9 H10 80.62290
88 Dihedral C8 C7 C9 H11 -159.75009
89 Dihedral C8 C7 C9 H12 -39.83178
90 Dihedral C9 C7 C6 N14 4.64448
91 Dihedral C9 C7 C8 O13 -2.33997
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73400
iupac = 2-methyl-3,5-dinitrophenol
mformula = C7H6N2O5
InChI = InChI=1S/C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3
smiles = O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C
esmiles = O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO-SMD:o-cresol
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.84 eV
----------
---- ----
--- -- ---
---- ----
---- ----
- - - - --
--- -- ---
-- -- -- -
-- -- -- -
----------
- - - - --
6 - - - -
8 - - - -
7 - - - -
7 - - - -
8 - - - -
10 - - - -
11 - - - -
9 - - - -
6 - - - -
6 - - - -
6 - - - -
7 - - - -
9 - - - -
9 - - - -
11 - - - -
7 - - - -
14 - - - -
12 - - - -
16 - - - -
16 - - - -
9 - - - -
--- -- ---
---- ---- LUMO= -3.36 eV
HOMO= -7.32 eV ++++ ++++
6 + + + +
6 + + + +
++ ++ ++ +
6 + + + +
+++ ++ +++
++++++++++
++++ ++++
++++++++++
++++++++++
+++ ++ +++
-34.49 eV ++++ ++++
spin eig occ ---------------------------- restricted -34.49 2.00 restricted -34.42 2.00 restricted -29.85 2.00 restricted -29.81 2.00 restricted -29.74 2.00 restricted -25.22 2.00 restricted -23.38 2.00 restricted -22.25 2.00 restricted -21.03 2.00 restricted -20.17 2.00 restricted -18.79 2.00 restricted -17.74 2.00 restricted -17.00 2.00 restricted -16.40 2.00 restricted -15.91 2.00 restricted -15.44 2.00 restricted -15.29 2.00 restricted -15.20 2.00 restricted -14.98 2.00 restricted -14.55 2.00 restricted -13.94 2.00 restricted -13.87 2.00 restricted -12.72 2.00 restricted -12.07 2.00 restricted -11.62 2.00 restricted -11.47 2.00 restricted -11.15 2.00 restricted -11.01 2.00 restricted -10.60 2.00 restricted -9.61 2.00 restricted -9.56 2.00 restricted -9.54 2.00 restricted -9.36 2.00 restricted -9.21 2.00 restricted -9.03 2.00 restricted -8.21 2.00 restricted -7.32 2.00 restricted -3.36 0.00 restricted -3.18 0.00 restricted -0.96 0.00 restricted -0.61 0.00 restricted -0.37 0.00 restricted 0.11 0.00 restricted 0.35 0.00 restricted 0.79 0.00 restricted 0.85 0.00 restricted 0.93 0.00 restricted 1.16 0.00 restricted 1.55 0.00 restricted 1.61 0.00 restricted 1.96 0.00 restricted 2.06 0.00 restricted 2.19 0.00 restricted 2.46 0.00 restricted 2.64 0.00 restricted 2.72 0.00 restricted 2.86 0.00 restricted 2.98 0.00 restricted 3.02 0.00 restricted 3.06 0.00 restricted 3.17 0.00 restricted 3.54 0.00 restricted 3.66 0.00 restricted 3.69 0.00 restricted 3.83 0.00 restricted 3.92 0.00 restricted 4.09 0.00 restricted 4.17 0.00 restricted 4.20 0.00 restricted 4.36 0.00 restricted 4.52 0.00 restricted 4.60 0.00 restricted 4.82 0.00 restricted 4.92 0.00 restricted 5.12 0.00 restricted 5.17 0.00 restricted 5.24 0.00 restricted 5.33 0.00 restricted 5.53 0.00 restricted 5.60 0.00 restricted 5.72 0.00 restricted 5.97 0.00 restricted 6.15 0.00 restricted 6.42 0.00 restricted 6.61 0.00 restricted 6.79 0.00 restricted 6.93 0.00 restricted 7.09 0.00 restricted 7.20 0.00 restricted 7.37 0.00 restricted 7.45 0.00 restricted 7.68 0.00 restricted 7.77 0.00 restricted 8.04 0.00 restricted 8.10 0.00 restricted 8.36 0.00 restricted 8.38 0.00 restricted 8.49 0.00 restricted 8.64 0.00 restricted 8.69 0.00 restricted 8.87 0.00 restricted 8.99 0.00 restricted 9.21 0.00 restricted 9.22 0.00 restricted 9.44 0.00 restricted 9.70 0.00 restricted 9.90 0.00 restricted 10.03 0.00 restricted 10.05 0.00 restricted 10.46 0.00 restricted 10.61 0.00 restricted 11.22 0.00 restricted 11.33 0.00 restricted 11.88 0.00 restricted 11.99 0.00 restricted 12.05 0.00 restricted 12.52 0.00 restricted 12.85 0.00 restricted 12.95 0.00 restricted 13.00 0.00 restricted 13.28 0.00 restricted 13.52 0.00 restricted 13.65 0.00 restricted 13.78 0.00 restricted 13.88 0.00 restricted 14.27 0.00 restricted 14.42 0.00 restricted 14.63 0.00 restricted 14.75 0.00 restricted 15.00 0.00 restricted 15.25 0.00 restricted 15.56 0.00 restricted 15.79 0.00 restricted 16.03 0.00 restricted 16.35 0.00 restricted 16.49 0.00 restricted 16.87 0.00 restricted 16.96 0.00 restricted 17.45 0.00 restricted 17.56 0.00 restricted 17.94 0.00 restricted 18.17 0.00 restricted 18.18 0.00 restricted 18.43 0.00 restricted 18.62 0.00 restricted 18.89 0.00 restricted 19.06 0.00 restricted 19.65 0.00 restricted 19.79 0.00 restricted 20.05 0.00 restricted 20.40 0.00 restricted 20.52 0.00 restricted 21.20 0.00 restricted 21.32 0.00 restricted 21.70 0.00 restricted 21.94 0.00 restricted 22.14 0.00 restricted 22.64 0.00 restricted 22.99 0.00 restricted 23.35 0.00 restricted 23.57 0.00 restricted 24.07 0.00 restricted 24.17 0.00 restricted 24.69 0.00 restricted 25.15 0.00 restricted 25.48 0.00 restricted 25.81 0.00 restricted 26.24 0.00 restricted 26.41 0.00 restricted 26.95 0.00 restricted 27.19 0.00 restricted 27.41 0.00 restricted 27.64 0.00 restricted 27.83 0.00 restricted 28.35 0.00 restricted 28.52 0.00 restricted 28.78 0.00 restricted 29.05 0.00 restricted 29.18 0.00 restricted 29.29 0.00 restricted 29.75 0.00 restricted 29.83 0.00 restricted 30.15 0.00 restricted 30.21 0.00 restricted 30.35 0.00 restricted 30.59 0.00 restricted 30.72 0.00 restricted 30.81 0.00 restricted 31.17 0.00 restricted 31.29 0.00 restricted 31.39 0.00 restricted 31.55 0.00 restricted 31.85 0.00 restricted 31.95 0.00 restricted 32.22 0.00 restricted 32.42 0.00 restricted 32.61 0.00 restricted 32.77 0.00 restricted 32.93 0.00 restricted 33.35 0.00 restricted 33.46 0.00 restricted 33.70 0.00 restricted 33.79 0.00 restricted 33.99 0.00 restricted 34.40 0.00 restricted 34.79 0.00 restricted 34.98 0.00 restricted 35.14 0.00 restricted 35.60 0.00 restricted 35.86 0.00 restricted 36.13 0.00 restricted 36.35 0.00 restricted 36.46 0.00 restricted 36.75 0.00 restricted 37.23 0.00 restricted 37.69 0.00 restricted 37.73 0.00 restricted 38.01 0.00 restricted 38.37 0.00 restricted 38.60 0.00 restricted 38.83 0.00 restricted 39.34 0.00 restricted 39.78 0.00 restricted 40.31 0.00 restricted 40.47 0.00 restricted 40.52 0.00 restricted 40.60 0.00 restricted 40.93 0.00 restricted 41.29 0.00 restricted 41.71 0.00 restricted 42.05 0.00 restricted 42.54 0.00 restricted 42.77 0.00 restricted 43.18 0.00 restricted 43.52 0.00 restricted 43.80 0.00 restricted 43.95 0.00 restricted 44.26 0.00 restricted 45.00 0.00 restricted 45.43 0.00 restricted 45.87 0.00 restricted 46.77 0.00 restricted 48.02 0.00 restricted 48.30 0.00 restricted 49.05 0.00 restricted 49.33 0.00 restricted 50.37 0.00 restricted 50.62 0.00 restricted 50.94 0.00 restricted 51.53 0.00 restricted 52.40 0.00 restricted 52.75 0.00 restricted 53.85 0.00 restricted 54.33 0.00 restricted 54.97 0.00 restricted 55.22 0.00 restricted 55.91 0.00 restricted 56.24 0.00 restricted 57.02 0.00 restricted 57.79 0.00 restricted 58.86 0.00 restricted 60.36 0.00 restricted 61.16 0.00 restricted 61.58 0.00 restricted 62.56 0.00 restricted 63.23 0.00 restricted 64.25 0.00 restricted 66.34 0.00 restricted 67.08 0.00 restricted 67.84 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 Number of lowest frequencies = 15 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 53.99 15.00 54.00 50.00 53.73 14.73 54.00 100.00 53.07 14.07 54.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 85.878 kcal/mol ( 0.136856) vibrational contribution to enthalpy correction = 91.720 kcal/mol ( 0.146165) vibrational contribution to Entropy = 36.122 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 = 0.146168 kcal/mol ( 91.722 kcal/mol)
- model vibrational DOS enthalpy correction = 0.146177 kcal/mol ( 91.727 kcal/mol)
- vibrational DOS Entropy = 0.000058 ( 36.224 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.241 cal/mol-k)
- original gas Energy = -756.035415 (-474419.382 kcal/mol)
- original gas Enthalpy = -755.885475 (-474325.293 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.885472 (-474325.291 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -755.885463 (-474325.286 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000175 ( 109.642 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000175 ( 109.744 cal/mol-k,delta= 0.102)
- model DOS gas Entropy = 0.000175 ( 109.761 cal/mol-k,delta= 0.119)
- original gas Free Energy = -755.937570 (-474357.983 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.937615 (-474358.011 kcal/mol, delta= -0.028)
- model DOS gas Free Energy = -755.937615 (-474358.011 kcal/mol, delta= -0.028)
- original sol Free Energy = -755.945458 (-474362.933 kcal/mol)
- unadjusted DOS sol Free Energy = -755.945503 (-474362.961 kcal/mol)
- model DOS sol Free Energy = -755.945503 (-474362.961 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.146028 kcal/mol ( 91.634 kcal/mol)
- model vibrational DOS enthalpy correction = 0.146324 kcal/mol ( 91.820 kcal/mol)
- vibrational DOS Entropy = 0.000059 ( 37.082 cal/mol-k)
- model vibrational DOS Entropy = 0.000060 ( 37.685 cal/mol-k)
- original gas Energy = -756.035415 (-474419.382 kcal/mol)
- original gas Enthalpy = -755.885475 (-474325.293 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.885613 (-474325.380 kcal/mol, delta= -0.086)
- model DOS gas Enthalpy = -755.885316 (-474325.193 kcal/mol, delta= 0.100)
- original gas Entropy = 0.000175 ( 109.642 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000176 ( 110.602 cal/mol-k,delta= 0.960)
- model DOS gas Entropy = 0.000177 ( 111.205 cal/mol-k,delta= 1.563)
- original gas Free Energy = -755.937570 (-474357.983 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.938164 (-474358.356 kcal/mol, delta= -0.373)
- model DOS gas Free Energy = -755.938153 (-474358.349 kcal/mol, delta= -0.366)
- original sol Free Energy = -755.945458 (-474362.933 kcal/mol)
- unadjusted DOS sol Free Energy = -755.946052 (-474363.306 kcal/mol)
- model DOS sol Free Energy = -755.946042 (-474363.299 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.145662 kcal/mol ( 91.404 kcal/mol)
- model vibrational DOS enthalpy correction = 0.146696 kcal/mol ( 92.053 kcal/mol)
- vibrational DOS Entropy = 0.000057 ( 35.509 cal/mol-k)
- model vibrational DOS Entropy = 0.000060 ( 37.547 cal/mol-k)
- original gas Energy = -756.035415 (-474419.382 kcal/mol)
- original gas Enthalpy = -755.885475 (-474325.293 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -755.885978 (-474325.609 kcal/mol, delta= -0.316)
- model DOS gas Enthalpy = -755.884945 (-474324.960 kcal/mol, delta= 0.333)
- original gas Entropy = 0.000175 ( 109.642 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000174 ( 109.029 cal/mol-k,delta= -0.613)
- model DOS gas Entropy = 0.000177 ( 111.067 cal/mol-k,delta= 1.425)
- original gas Free Energy = -755.937570 (-474357.983 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -755.937782 (-474358.116 kcal/mol, delta= -0.133)
- model DOS gas Free Energy = -755.937716 (-474358.075 kcal/mol, delta= -0.092)
- original sol Free Energy = -755.945458 (-474362.933 kcal/mol)
- unadjusted DOS sol Free Energy = -755.945670 (-474363.066 kcal/mol)
- model DOS sol Free Energy = -755.945604 (-474363.025 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.764
2 -0.000 0.075
3 -0.000 0.412
4 -0.000 0.199
5 -0.000 0.091
6 0.000 0.137
7 51.180 0.115
8 63.740 0.261
9 118.460 0.177
10 126.610 0.501
11 144.270 1.045
12 165.530 1.637
13 228.290 0.073
14 251.600 1.140
15 300.660 2.107
16 340.360 14.673
17 346.490 2.292
18 351.430 6.320
19 389.270 3.263
20 417.860 2.086
21 450.290 0.949
22 535.400 0.441
23 565.360 3.256
24 568.140 0.489
25 642.910 1.361
26 696.870 2.498
27 725.090 2.730
28 764.860 7.837
29 790.780 1.856
30 802.490 4.306
31 829.390 6.845
32 918.800 2.129
33 930.590 7.721
34 932.380 4.228
35 970.380 5.641
36 1055.930 2.506
37 1064.200 12.632
38 1097.560 6.284
39 1169.040 14.124
40 1216.810 2.506
41 1255.240 49.686
42 1301.460 8.859
43 1367.610 77.853
44 1372.110 43.077
45 1381.140 31.024
46 1424.250 7.415
47 1459.440 4.830
48 1492.100 6.734
49 1495.540 2.608
50 1513.420 14.499
51 1573.300 52.311
52 1584.590 109.054
53 1641.760 2.084
54 1654.710 1.746
55 3031.920 3.463
56 3068.130 3.070
57 3157.420 0.126
58 3231.230 7.736
59 3254.610 21.179
60 3818.420 24.940
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KSHJAFFDLKPUMT-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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}"
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}"
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*}"
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}"
20261 17.213 14.826 1.247 -37.013 -35.767 ABCD --> BCA + D "O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[C]1C=C(C=C([C]1C)[N](=O)[O])N(=O)=O + O=[N]=O ^{-1}"
20256 -56.239 -56.541 -59.258 23.748 -35.510 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
20255 -56.239 -56.541 -59.258 23.748 -35.510 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
20252 -62.437 -60.112 -49.689 50.522 0.833 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
20136 27.646 25.772 11.185 -32.943 -21.759 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe} + [O]N=O ^{-1} xc{pbe}"
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}"
20118 -49.632 -49.424 -51.382 31.884 -19.498 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
20117 -49.632 -49.424 -51.382 31.884 -19.498 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
20116 -70.144 -67.493 -56.995 53.954 -3.041 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
20115 -77.293 -74.923 -63.414 57.056 -6.358 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
20101 -51.131 -50.982 -53.406 30.741 -22.665 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
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}"
19907 -7.625 -7.646 -9.066 -0.013 -9.079 EA + BCD --> AB + CDE "TNT + water --> TNT-2-OH + nitrous acid"
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}"
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}"
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}"
19790 -32.221 -32.765 -34.148 38.301 4.153 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
19757 -57.276 -57.780 -61.181 23.204 -37.977 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
19752 -63.125 -63.324 -64.482 50.075 -14.407 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
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*}"
19666 -31.047 -31.604 -33.372 40.143 6.771 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
19551 15.696 12.604 11.257 23.488 34.744 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + S"
19550 24.804 24.112 23.100 -1.143 21.957 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)C1=CC(=C(C(=[CH2]1)[O])C)N(=O)=O"
19517 -15.899 -16.961 -19.742 6.460 -13.282 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Oc1cc(cc(c1C)S)N(=O)=O + O=[N]=O ^{-1}"
19232 -11.499 -12.566 -15.715 5.087 -10.628 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + [SH-] ^{-1} --> Sc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
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}"
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)}"
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}"
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}"
13419 -47.987 -47.706 -50.053 29.865 -20.189 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
13418 -47.987 -47.706 -50.053 29.865 -20.189 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
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*}"
12599 -53.034 -52.634 -54.118 27.093 -27.025 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
12598 -53.034 -52.634 -54.118 27.093 -27.025 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[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}"
12471 -63.241 -63.344 -63.949 52.718 -11.232 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
12414 -74.944 -72.654 -60.946 59.983 -0.963 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
11604 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11603 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11602 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11601 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11600 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11599 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11598 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11597 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11596 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11595 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11584 -54.666 -54.462 -57.176 26.190 -30.986 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
11583 -61.893 -59.524 -48.899 51.558 2.659 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
11581 -68.105 -65.329 -54.508 56.397 1.889 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
11572 -28.103 -28.435 -29.856 42.896 13.040 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
11562 -28.121 -28.645 -30.582 40.716 10.134 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
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}"
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}"
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}"
10930 49.801 48.430 48.411 -4.874 43.537 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1)N(=[OH])=O)C"
10898 44.984 43.663 43.146 -7.087 36.059 AB + CD --> AD + BC "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
10897 44.984 43.663 43.146 -7.087 36.059 AB + CD --> AD + BC "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
10896 44.984 43.663 43.146 -7.087 36.059 AB + CD --> AD + BC "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
10895 44.984 43.663 43.146 -7.087 36.059 AB + CD --> AD + BC "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C"
10821 -61.165 -59.011 -48.588 52.877 4.289 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe}"
8948 -58.707 -56.155 -45.899 0.000 -45.899 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
7875 -25.754 -26.568 -27.653 43.157 15.504 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
7874 -26.512 -27.121 -26.849 45.338 18.489 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
7873 -63.474 -63.708 -63.290 53.899 -9.391 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
7815 -32.222 -32.765 -34.148 44.151 10.003 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
7814 -28.121 -28.645 -30.582 40.776 10.194 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe0} + O xc{pbe0}"
7813 -25.754 -26.570 -27.655 43.207 15.552 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O xc{pbe} + O xc{pbe}"
7808 -31.047 -31.605 -33.373 45.993 12.621 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
7807 -28.103 -28.435 -29.856 42.956 13.100 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
7806 -26.512 -27.123 -26.851 45.389 18.538 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
7789 -63.126 -63.324 -64.482 55.925 -8.557 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x}"
7788 -63.241 -63.344 -63.949 52.778 -11.172 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + O xc{pbe0}"
7787 -63.474 -63.710 -63.292 53.949 -9.343 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + O xc{pbe}"
7783 -57.277 -57.781 -61.182 29.054 -32.127 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(N(=O)=O)cc1O xc{m06-2x} + O=N[O-] xc{m06-2x}"
7782 -54.666 -54.462 -57.176 26.250 -30.926 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe0} + O=N[O-] xc{pbe0}"
7781 -51.131 -50.982 -53.405 27.890 -25.515 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(N(=O)=O)cc1O xc{pbe} + O=N[O-] xc{pbe}"
7775 -62.437 -60.112 -49.690 56.372 6.682 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{m06-2x}"
7767 -61.893 -59.524 -48.899 51.618 2.719 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O xc{pbe0}"
7753 -70.145 -67.493 -56.996 59.804 2.808 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
7752 -68.105 -65.329 -54.508 56.457 1.949 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
7751 -65.642 -63.256 -52.531 57.740 5.209 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
7726 -77.293 -74.923 -63.414 62.906 -0.508 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{m06-2x}"
7725 -74.944 -72.654 -60.946 60.043 -0.903 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe0}"
7724 -72.643 -70.778 -58.847 61.380 2.533 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O xc{pbe}"
7686 -20.484 -21.458 -23.802 0.000 -23.802 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)[c-]c1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
7685 -21.224 -22.130 -23.526 0.000 -23.526 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
7684 -59.701 -60.329 -61.678 0.000 -61.678 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> [CH2-]c1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O theory{pspw4} xc(pbe}"
7683 -47.526 -47.400 -50.402 0.000 -50.402 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)cc1O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
7682 -54.628 -52.415 -42.137 0.000 -42.137 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1=C(O)C=C(N(=O)=O)C(O)[C-]1N(=O)=O theory{pspw4} xc(pbe}"
7645 -65.550 -63.363 -52.622 0.000 -52.622 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe}"
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}"
7057 -56.240 -56.542 -59.259 29.598 -29.661 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
7056 -56.240 -56.542 -59.259 29.598 -29.661 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + [OH-] xc{m06-2x} --> Cc1c(O)cc(O)cc1N(=O)=O xc{m06-2x} + O=N[O-] xc{m06-2x}"
7055 -53.034 -52.634 -54.118 27.153 -26.965 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
7054 -53.034 -52.634 -54.118 27.153 -26.965 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe0} + [OH-] xc{pbe0} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe0} + O=N[O-] xc{pbe0}"
7053 -49.632 -49.424 -51.381 29.033 -22.348 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
7052 -49.632 -49.424 -51.381 29.033 -22.348 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O xc{pbe} + [OH-] xc{pbe} --> Cc1c(O)cc(O)cc1N(=O)=O xc{pbe} + O=N[O-] xc{pbe}"
7048 -46.036 -45.837 -48.668 0.000 -48.668 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
7047 -46.036 -45.837 -48.668 0.000 -48.668 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + [OH-] theory{pspw4} xc(pbe} --> Cc1c(O)cc(O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
7046 24.484 22.694 9.525 0.000 9.525 ABCD --> BCA + D "C[C@]1(O)C(N(=O)=O)=CC(N(=O)=O)=C[C-]1N(=O)=O theory{pspw4} xc(pbe} --> Cc1c(O)cc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc(pbe} + O=N[O-] theory{pspw4} xc(pbe}"
6513 -56.283 -54.050 -44.086 54.196 10.111 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(O)[C@H](O)[C-](N(=O)=O)C=C1N(=O)=O"
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}"
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}"
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}"
6260 408.430 401.446 394.076 -256.761 38.714 AB --> A + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
6259 408.430 401.446 394.076 -256.761 38.714 AB --> A + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C mult{2} + [H] ^{1} + [SHE]"
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}"
6217 15.757 13.457 0.092 -34.835 -34.743 ABCD --> BCA + D "O=N(=O)C1=CC(=[CH](C(=C1C)N(=O)=O)O)N(=O)=O ^{-1} --> O[C]1C=C(C=C([C]1C)[N](=O)[O])N(=O)=O + O=[N]=O ^{-1}"
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}"
5968 -55.019 -52.826 -42.242 53.619 11.377 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)C(O)C(N(=O)=O)=C[C-]1O"
5967 -60.538 -57.996 -47.198 58.540 11.342 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(O)C(O)C(N(=O)=O)=C[C-]1N(=O)=O"
5934 -25.614 -26.171 -27.065 46.078 19.014 AB + C --> AC + B "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> Cc1c(O)[c-]c(N(=O)=O)cc1N(=O)=O + O"
5933 -67.212 -65.071 -53.440 61.943 8.503 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1(O)C(O)=CC(N(=O)=O)=C[C-]1N(=O)=O"
5863 -55.019 -52.831 -42.224 53.010 10.787 A + B --> AB "Cc1c(O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> CC1=C(N(=O)=O)[C@@H](O)[C-](N(=O)=O)C=C1O"
5853 -52.538 -52.247 -53.626 29.625 -24.001 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
5852 -52.538 -52.247 -53.626 29.625 -24.001 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc(O)c(c(c1)N(=O)=O)C + O=[N]=O ^{-1}"
5820 26.411 24.308 10.214 -36.791 -26.577 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{m06-2x} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{m06-2x} + [O]N=O ^{-1} xc{m06-2x}"
5819 27.657 25.530 11.447 -34.054 -22.607 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe0} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe0} + [O]N=O ^{-1} xc{pbe0}"
5818 27.646 25.773 11.185 -35.794 -24.609 ABCD --> BCA + D "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} xc{pbe} --> O=N(=O)C1=C[C](O)[C](C(=C1)N(=O)=O)C xc{pbe} + [O]N=O ^{-1} xc{pbe}"
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}"
5175 207.523 208.459 205.663 -59.331 146.331 A + B + CD --> AC + BD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> OC1=C(C)[C]([CH]C(=C1)N(=O)=O)N(=O)=O + OO ^{-2}"
5174 207.523 208.459 205.663 -59.331 146.331 A + B + CD --> AC + BD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> OC1=C(C)[C]([CH]C(=C1)N(=O)=O)N(=O)=O + OO ^{-2}"
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)}"
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}"
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}"
3091 -54.150 -54.062 -56.889 28.679 -28.210 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1)O)C + O=[N]=O ^{-1}"
3090 -60.160 -60.330 -60.879 51.666 -9.213 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c(c1)N(=O)=O)[CH2] ^{-1} + O"
3080 -26.591 -27.293 -28.434 43.546 15.113 AB + C --> AC + B "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + O"
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*}"
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"
2137 19.455 17.514 3.413 -36.175 -32.762 ABCD --> BCA + D "TNT-1-OH- --> TNT-2-OH + nitrite"
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}"
1260 59.826 59.501 62.091 -25.375 36.716 AB + C --> AC + B "TNT-2-OH + nitrite --> TNT + hydroxide"
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}"
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)}"
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}"
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*}"
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)}"
715 19.455 17.514 3.413 -36.184 -32.772 ABCD --> BCA + D "TNT-1-OH- --> TNT-2-OH + nitrite"
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*}"
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}"
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*}"
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*}"
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)}"
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}"
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}"
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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.