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] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 11599
Use id=% instead of esmiles to print other entries.
mformula = H1N1O2
iupac = azonous acid
PubChem = 444361
PubChem LCSS = 444361
cas = 99711-79-2
synonyms = Hydroxylamine, N-hydroxy-; 99711-79-2; azonous acid; ACMC-20m2wp; OXIDANEHYDROXYLAMINE; AC1L9G6G; CTK3F1116; AM027418; IN020137
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 = 11599
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-2020-8-8-8-33-104539.out-517436-2020-8-8-8:37:4 (download)
homo-restricted.cube-517436-2020-8-8-8:37:4 (download)
lumo-restricted.cube-517436-2020-8-8-8:37:4 (download)
cosmo.xyz-517436-2020-8-8-8:37:4 (download)
image_resset: api/image_reset/11599
Calculation performed by node070.local
Numbers of cpus used for calculation = 24
Calculation walltime = 32.100000 seconds (0 days 0 hours 0 minutes 32 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 11599
iupac = azonous acid
mformula = H1N1O2
inchi = InChI=1S/HNO2/c2-1-3/h(H,2,3)
inchikey = IOVCWXUNBOPUCH-UHFFFAOYSA-N
esmiles = O[N][O] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -205.694859 Hartrees
enthalpy correct.= 0.025261 Hartrees
entropy = 58.950 cal/mol-K
solvation energy = -4.959 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.651 kcal/mol
Honig cavity dispersion = 3.957 kcal/mol
ASA solvent accesible surface area = 158.278 Angstrom2
ASA solvent accesible volume = 151.131 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 O2 1.16229
2 Stretch N1 O3 1.39084
3 Stretch O3 H4 0.96470
4 Bend O2 N1 O3 110.97035
5 Bend N1 O3 H4 103.66340
6 Dihedral O2 N1 O3 H4 179.99970
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 11599
iupac = azonous acid
mformula = H1N1O2
InChI = InChI=1S/HNO2/c2-1-3/h(H,2,3)
smiles = O[N][O]
esmiles = O[N][O] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 15.11 eV
----------
---- ----
---- ----
----------
--- -- ---
---- ----
---- ----
---- ----
----------
---------- LUMO= -1.02 eV
HOMO= -10.00 eV ++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-37.70 eV ++++++++++
spin eig occ ---------------------------- restricted -37.70 2.00 restricted -32.55 2.00 restricted -21.74 2.00 restricted -18.36 2.00 restricted -16.77 2.00 restricted -16.55 2.00 restricted -13.94 2.00 restricted -11.92 2.00 restricted -10.00 2.00 restricted -1.02 0.00 restricted 0.33 0.00 restricted 1.71 0.00 restricted 2.38 0.00 restricted 2.88 0.00 restricted 3.69 0.00 restricted 4.54 0.00 restricted 4.57 0.00 restricted 5.21 0.00 restricted 5.51 0.00 restricted 5.76 0.00 restricted 6.02 0.00 restricted 7.27 0.00 restricted 7.51 0.00 restricted 9.35 0.00 restricted 9.62 0.00 restricted 12.21 0.00 restricted 15.11 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 0.00 6.00 50.00 6.00 0.00 6.00 100.00 6.00 0.00 6.00 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 = 13.281 kcal/mol ( 0.021165) vibrational contribution to enthalpy correction = 13.483 kcal/mol ( 0.021486) vibrational contribution to Entropy = 0.875 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 = 0.021486 kcal/mol ( 13.483 kcal/mol)
- model vibrational DOS enthalpy correction = 0.021486 kcal/mol ( 13.483 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.875 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.875 cal/mol-k)
- original gas Energy = -205.694859 (-129075.472 kcal/mol)
- original gas Enthalpy = -205.669598 (-129059.620 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -205.669598 (-129059.620 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -205.669598 (-129059.620 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000094 ( 58.950 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000094 ( 58.951 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000094 ( 58.951 cal/mol-k,delta= 0.001)
- original gas Free Energy = -205.697607 (-129077.196 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -205.697607 (-129077.196 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -205.697607 (-129077.196 kcal/mol, delta= -0.000)
- original sol Free Energy = -205.705509 (-129082.155 kcal/mol)
- unadjusted DOS sol Free Energy = -205.705509 (-129082.155 kcal/mol)
- model DOS sol Free Energy = -205.705509 (-129082.155 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.021491 kcal/mol ( 13.486 kcal/mol)
- model vibrational DOS enthalpy correction = 0.021491 kcal/mol ( 13.486 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.891 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.891 cal/mol-k)
- original gas Energy = -205.694859 (-129075.472 kcal/mol)
- original gas Enthalpy = -205.669598 (-129059.620 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -205.669593 (-129059.617 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -205.669593 (-129059.617 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000094 ( 58.950 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000094 ( 58.966 cal/mol-k,delta= 0.016)
- model DOS gas Entropy = 0.000094 ( 58.966 cal/mol-k,delta= 0.016)
- original gas Free Energy = -205.697607 (-129077.196 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -205.697610 (-129077.198 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -205.697610 (-129077.198 kcal/mol, delta= -0.002)
- original sol Free Energy = -205.705509 (-129082.155 kcal/mol)
- unadjusted DOS sol Free Energy = -205.705512 (-129082.157 kcal/mol)
- model DOS sol Free Energy = -205.705512 (-129082.157 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.021505 kcal/mol ( 13.495 kcal/mol)
- model vibrational DOS enthalpy correction = 0.021505 kcal/mol ( 13.495 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.941 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.941 cal/mol-k)
- original gas Energy = -205.694859 (-129075.472 kcal/mol)
- original gas Enthalpy = -205.669598 (-129059.620 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -205.669579 (-129059.608 kcal/mol, delta= 0.012)
- model DOS gas Enthalpy = -205.669579 (-129059.608 kcal/mol, delta= 0.012)
- original gas Entropy = 0.000094 ( 58.950 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000094 ( 59.016 cal/mol-k,delta= 0.066)
- model DOS gas Entropy = 0.000094 ( 59.016 cal/mol-k,delta= 0.066)
- original gas Free Energy = -205.697607 (-129077.196 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -205.697620 (-129077.204 kcal/mol, delta= -0.008)
- model DOS gas Free Energy = -205.697620 (-129077.204 kcal/mol, delta= -0.008)
- original sol Free Energy = -205.705509 (-129082.155 kcal/mol)
- unadjusted DOS sol Free Energy = -205.705522 (-129082.163 kcal/mol)
- model DOS sol Free Energy = -205.705522 (-129082.163 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.248
2 -0.000 0.530
3 -0.000 0.126
4 -0.000 0.001
5 0.000 0.932
6 0.000 0.175
7 615.970 14.731
8 705.900 9.865
9 920.300 29.184
10 1359.900 29.008
11 1833.780 20.820
12 3858.810 13.381
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IOVCWXUNBOPUCH-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21118 -7.717 -7.733 -8.619 6.524 -2.095 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
21107 6.412 6.376 5.670 0.000 5.670 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
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}"
20701 -63127.974 -63075.335 -63081.059 -0.353 -63081.412 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1 xc{lda} + O xc{lda} --> Oc1ccccc1 xc{lda} + O=NO xc{lda}"
20700 -183000.681 -182921.470 -182933.601 -9.525 -182943.126 EA + BCD --> AB + CDE "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
20523 -50.915 -50.561 -51.732 12.300 -39.432 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:acetone} + nitrous acid solvation_type{COSMO-SMD:acetone} --> water solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
20426 -0.563 -0.836 -2.398 4.789 2.390 EA + BCD --> AB + CDE "COc1ccc(cc1N(=O)=O)O + water --> COc1ccc(cc1O)O + ON=O"
20253 -12.118 -12.095 -13.257 7.403 -5.854 EA + BCD --> AB + CDE "Tetryl + Water --> CN(C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O)[N](=O)=O + N(O)=O"
20232 14.681 13.427 13.041 12.879 25.919 AB + C --> AC + B "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> [CH2-]c1c(O)cc(O)cc1N(=O)=O + O=NO"
20224 1.899 1.592 -1.013 0.961 -0.052 EA + BCD --> AB + CDE "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + water --> O=C1C=[C](=C(C(=C1)[N](=O)O)C)O + ON=O"
20223 -16.024 -16.001 -16.315 7.387 -8.928 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O + O --> O=N(=O)c1ccccc1O + O=NO"
20221 -0.372 -0.509 -2.184 0.000 -2.184 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} + O theory{pspw} --> O=N(=O)c1cccc(O)c1 theory{pspw} + O=NO theory{pspw}"
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"
20191 0.156 -0.129 -1.101 2.491 1.391 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
20171 -1.190 -1.279 -2.131 4.538 2.407 EA + BCD --> AB + CDE "TNT-4-OH + water --> Oc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
20169 -344.857 -338.348 -331.003 323.657 -7.346 A + B --> AB "O=N[O-] + [H+] --> O=NO"
20150 -2.433 -2.551 -4.195 2.942 -1.253 EA + BCD --> AB + CDE "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)S)C + ON=O"
20139 0.126 0.233 -0.336 3.831 3.495 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} + ON=O"
20138 8.136 7.791 6.617 -10.201 -3.585 EA + BCD --> AB + CDE "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
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}"
20104 -0.563 -0.836 -2.400 4.549 2.148 EA + BCD --> AB + CDE "COc1ccc(cc1N(=O)=O)O + water --> COc1ccc(cc1O)O + ON=O"
20096 -5.019 -4.863 -5.951 0.000 -5.951 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
20091 2.019 1.676 0.567 3.253 3.820 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
20090 -7.717 -7.700 -8.425 6.404 -2.021 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
20072 12.647 12.093 10.665 -4.801 5.865 EA + BCD --> AB + CDE "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> COc1c[c]c(cc1O)[N](=O)[O] ^{-1} + ON=O"
20046 3.593 3.230 1.764 4.320 6.084 EA + BCD --> AB + CDE "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + water --> CO[N](c1[c]ccc(c1)O)([O])[O] + ON=O"
20026 2.931 2.660 0.708 0.149 0.858 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> O=N(=O)c1ccc(c(c1)O)O + ON=O"
20024 -1.893 -2.044 -3.887 1.563 -2.324 EA + BCD --> AB + CDE "O=N(=O)c1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
20014 -54.730 -54.553 -55.801 20.530 -35.271 AB + C --> AC + B "hydroxide xc{m06-2x} + nitrous acid xc{m06-2x} --> water xc{m06-2x} + nitrite xc{m06-2x}"
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}"
19999 -50.760 -50.358 -51.480 27.978 -23.503 A + B + CD --> AC + BD "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
19998 -50.760 -50.358 -51.480 27.978 -23.503 A + B + CD --> AC + BD "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
19991 -51.726 -51.370 -52.540 21.880 -30.660 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:o-cresol} + nitrous acid solvation_type{COSMO-SMD:o-cresol} --> water solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
19988 -4.815 -5.138 -6.682 2.652 -4.030 EA + BCD --> AB + CDE "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
19983 -52.200 -51.855 -53.025 25.388 -27.637 AB + C --> AC + B "hydroxide xc{b3lyp} + nitrous acid xc{b3lyp} --> water xc{b3lyp} + nitrite xc{b3lyp}"
19957 -1.786 -1.941 -2.967 3.327 0.360 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 + O --> O=N(=O)c1cccc(O)c1 + O=NO"
19954 -8.975 -9.101 -10.123 5.354 -4.769 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
19940 3.501 3.180 1.341 0.000 1.341 EA + BCD --> AB + CDE "nitrobenzene theory{pspw} + water theory{pspw} --> phenol theory{pspw} + nitrous acid theory{pspw}"
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*}"
19850 0.453 0.073 -1.027 2.327 1.300 EA + BCD --> AB + CDE "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
19847 1.935 1.581 0.096 2.779 2.875 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + ON=O"
19804 -2.167 -10.457 -16.053 1.700 -14.352 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
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}"
19791 3.938 3.553 2.511 0.000 2.511 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
19784 1.923 1.575 0.320 3.408 3.728 EA + BCD --> AB + CDE "nitrobenzene + water --> phenol + nitrous acid"
19762 -0.318 -0.513 -2.072 3.858 1.786 EA + BCD --> AB + CDE "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
19750 -9.067 -8.833 -9.873 5.913 -3.960 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=NO xc{m06-2x}"
19735 1.680 1.991 0.872 2.362 3.234 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
19724 1.150 1.031 -0.874 0.000 -0.874 EA + BCD --> AB + CDE "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
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*}"
19715 -52.200 -51.855 -53.026 26.310 -26.716 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD} + nitrous acid solvation_type{COSMO-SMD} --> water solvation_type{COSMO-SMD} + nitrite solvation_type{COSMO-SMD}"
19691 21.631 21.093 19.529 -8.657 10.872 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + ON=O"
19677 -174.100 -174.394 -174.232 155.035 -19.197 AB + C --> AC + B "O=N[O-] + [OH3+] --> O=NO + O"
19618 -14.198 -14.045 -15.222 0.000 -15.222 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw} + O theory{pspw} --> O=N(=O)c1ccccc1O theory{pspw} + O=NO theory{pspw}"
17581 -344.857 -338.348 -331.003 323.587 -7.416 A + B --> AB "O=N[O-] + [H+] --> O=NO"
17494 14.681 13.427 13.041 12.809 25.849 AB + C --> AC + B "Cc1c(O)cc(O)cc1N(=O)=O + O=N[O-] --> [CH2-]c1c(O)cc(O)cc1N(=O)=O + O=NO"
16531 3.182 3.025 1.296 0.000 1.296 EA + BCD --> AB + CDE "nitrobenzene theory{pspw4} + water theory{pspw4} --> phenol theory{pspw4} + nitrous acid theory{pspw4}"
13483 2.822 -9.036 -17.948 1.306 -16.643 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
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*}"
13472 -4.814 -5.138 -6.682 2.582 -4.100 EA + BCD --> AB + CDE "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=O"
13462 -1.190 -1.279 -2.131 4.468 2.337 EA + BCD --> AB + CDE "TNT-4-OH + water --> Oc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
12827 -2.167 -10.457 -16.052 1.420 -14.632 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol 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*}"
12772 0.453 0.073 -1.026 2.047 1.021 EA + BCD --> AB + CDE "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
12752 -8.975 -9.101 -10.122 5.074 -5.048 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
12751 0.156 -0.129 -1.100 2.212 1.111 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
11675 -53.930 -53.634 -54.853 26.020 -28.832 AB + C --> AC + B "hydroxide xc{pbe0} + nitrous acid xc{pbe0} --> water xc{pbe0} + nitrite xc{pbe0}"
11624 -52.200 -51.855 -53.025 22.710 -30.315 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:ethanol} + nitrous acid solvation_type{COSMO-SMD:ethanol} --> water solvation_type{COSMO-SMD:ethanol} + nitrite solvation_type{COSMO-SMD:ethanol}"
11532 -52.200 -51.855 -53.025 12.750 -40.275 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:edc12} + nitrous acid solvation_type{COSMO-SMD:edc12} --> water solvation_type{COSMO-SMD:edc12} + nitrite solvation_type{COSMO-SMD:edc12}"
11390 -52.200 -51.855 -53.025 6.820 -46.205 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:toluene} + nitrous acid solvation_type{COSMO-SMD:toluene} --> water solvation_type{COSMO-SMD:toluene} + nitrite solvation_type{COSMO-SMD:toluene}"
11388 -50.870 -50.510 -51.680 21.880 -29.800 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:o-cresol} + nitrous acid solvation_type{COSMO-SMD:o-cresol} --> water solvation_type{COSMO-SMD:o-cresol} + nitrite solvation_type{COSMO-SMD:o-cresol}"
11385 -50.870 -50.510 -51.680 12.300 -39.380 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:acetone} + nitrous acid solvation_type{COSMO-SMD:acetone} --> water solvation_type{COSMO-SMD:acetone} + nitrite solvation_type{COSMO-SMD:acetone}"
11383 -52.200 -51.855 -53.025 25.240 -27.785 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD:methanol} + nitrous acid solvation_type{COSMO-SMD:methanol} --> water solvation_type{COSMO-SMD:methanol} + nitrite solvation_type{COSMO-SMD:methanol}"
11381 -52.201 -51.855 -53.026 26.410 -26.616 AB + C --> AC + B "hydroxide solvation_type{COSMO-SMD} + nitrous acid solvation_type{COSMO-SMD} --> water solvation_type{COSMO-SMD} + nitrite solvation_type{COSMO-SMD}"
11379 -53.930 -53.634 -54.853 26.080 -28.772 AB + C --> AC + B "hydroxide xc{pbe0} + nitrous acid xc{pbe0} --> water xc{pbe0} + nitrite xc{pbe0}"
11377 -50.760 -50.358 -51.480 25.127 -26.353 A + B + CD --> AC + BD "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
11376 -50.760 -50.358 -51.480 25.127 -26.353 A + B + CD --> AC + BD "hydroxide xc{pbe} + nitrous acid xc{pbe} --> water xc{pbe} + nitrite xc{pbe}"
11374 -54.731 -54.555 -55.799 26.460 -29.339 AB + C --> AC + B "hydroxide xc{m06-2x} + nitrous acid xc{m06-2x} --> water xc{m06-2x} + nitrite xc{m06-2x}"
11373 -52.201 -51.855 -53.025 25.458 -27.567 AB + C --> AC + B "hydroxide xc{b3lyp} + nitrous acid xc{b3lyp} --> water xc{b3lyp} + nitrite xc{b3lyp}"
11230 6.412 6.267 5.535 0.000 5.535 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
10904 -5.844 -5.606 -5.712 0.000 -5.712 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
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}"
7773 -14.387 -14.408 -15.257 8.277 -6.980 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O xc{pbe0} + O xc{pbe0} --> O=N(=O)c1ccccc1O xc{pbe0} + O=NO xc{pbe0}"
7768 1.546 1.170 -0.379 2.917 2.538 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
7699 -5.764 -5.743 -6.525 5.594 -0.931 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
7623 -5.741 -5.819 -5.704 4.228 -1.476 EA + BCD --> AB + CDE "TNT-4-OH + water --> Oc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
7609 -0.263 -0.598 -3.110 2.822 -0.288 EA + BCD --> AB + CDE "Oc1cc(O)c(c(c1)N(=O)=O)C + water --> Oc1cc(O)c(c(c1)O)C + ON=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}"
7554 6.124 5.767 4.610 4.349 8.958 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
7513 3.874 3.668 2.553 2.546 5.099 EA + BCD --> AB + CDE "nitrobenzene xc{pbe0} + water xc{pbe0} --> phenol xc{pbe0} + nitrous acid xc{pbe0}"
6865 -7.718 -7.722 -8.653 3.260 -5.393 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O solvation_type{COSMO-SMD:toluene} + O solvation_type{COSMO-SMD:toluene} --> O=NO solvation_type{COSMO-SMD:toluene} + COc1ccc(N(=O)=O)cc1O solvation_type{COSMO-SMD:toluene}"
6772 -2.432 -2.551 -4.195 2.872 -1.323 EA + BCD --> AB + CDE "Sc1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)S)C + ON=O"
6611 178.717 178.310 176.486 -114.789 61.697 EA + BCD --> AB + CDE "[O]c1cc(N(=O)=O)c(c(c1)N(=O)=O)C mult{2} + water --> O=C1C=C(O)[C](C(=C1)N(=O)=O)C ^{-1} + ON=O ^{1} mult{2}"
6600 12.647 12.093 10.665 -4.871 5.795 EA + BCD --> AB + CDE "COc1c[c]c(cc1N(=O)=O)N(=O)=O ^{-1} + water --> COc1c[c]c(cc1O)[N](=O)[O] ^{-1} + ON=O"
6571 1.935 1.581 0.096 2.709 2.805 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> Oc1ccc(c(c1)N(=O)=O)O + ON=O"
6570 2.931 2.661 0.709 0.079 0.788 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)O + water --> O=N(=O)c1ccc(c(c1)O)O + ON=O"
6568 6.270 6.158 4.862 0.000 4.862 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
6475 2.182 2.735 2.311 4.380 6.691 EA + BCD --> AB + CDE "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6474 3.879 3.577 3.308 5.400 8.708 EA + BCD --> AB + CDE "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6473 6.200 5.958 5.678 4.680 10.358 EA + BCD --> AB + CDE "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-4-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{pbe0} solvation_type{COSMO-SMD:methanol}"
6472 -9.066 -8.839 -9.880 5.940 -3.940 EA + BCD --> AB + CDE "DNAN xc{m06-2x} solvation_type{COSMO-SMD:methanol} + water xc{m06-2x} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{m06-2x} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{m06-2x} solvation_type{COSMO-SMD:methanol}"
6471 -7.718 -7.722 -8.653 6.320 -2.333 EA + BCD --> AB + CDE "DNAN xc{b3lyp} solvation_type{COSMO-SMD:methanol} + water xc{b3lyp} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{b3lyp} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{b3lyp} solvation_type{COSMO-SMD:methanol}"
6470 -5.764 -5.744 -6.595 5.740 -0.855 EA + BCD --> AB + CDE "DNAN xc{pbe0} solvation_type{COSMO-SMD:methanol} + water xc{pbe0} solvation_type{COSMO-SMD:methanol} --> DNAN-2-OH xc{pbe0} solvation_type{COSMO-SMD:methanol} + nitrous acid xc{pbe0} solvation_type{COSMO-SMD:methanol}"
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}"
6218 3.593 3.230 1.764 4.250 6.014 EA + BCD --> AB + CDE "CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O + water --> CO[N](c1[c]ccc(c1)O)([O])[O] + ON=O"
6211 -1.893 -2.044 -3.886 1.493 -2.393 EA + BCD --> AB + CDE "O=N(=O)c1cc(S)c(c(c1)N(=O)=O)C + water --> Sc1cc(O)c(c(c1)N(=O)=O)C + ON=O"
6202 1.899 1.592 -1.013 0.891 -0.121 EA + BCD --> AB + CDE "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C + water --> O=C1C=[C](=C(C(=C1)[N](=O)O)C)O + ON=O"
6187 -5.986 -5.716 -6.385 0.000 -6.385 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} xc{pbe0} + O=NO theory{pspw4} xc{pbe0}"
6186 -9.066 -8.832 -9.875 5.833 -4.042 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(N(=O)=O)cc1O xc{m06-2x} + O=NO xc{m06-2x}"
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}"
5718 0.126 0.234 -0.336 3.761 3.425 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O=C1[CH]C=C(C=C1O)N(=O)=O ^{-1} + ON=O"
5705 21.631 21.093 19.530 -8.727 10.802 EA + BCD --> AB + CDE "O=N(=O)c1ccc(c(c1)N(=O)=O)[O] ^{-1} + water --> O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + ON=O"
5673 -0.563 -0.836 -2.400 4.479 2.078 EA + BCD --> AB + CDE "COc1ccc(cc1N(=O)=O)O + water --> COc1ccc(cc1O)O + ON=O"
5607 8.125 7.908 7.616 -8.920 -1.304 EA + BCD --> AB + CDE "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
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}"
5055 -0.004 -0.054 -1.553 0.000 -1.553 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1cccc(O)c1 theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
5054 -13.825 -13.600 -15.198 0.000 -15.198 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1ccccc1O theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
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}"
5031 -5.000 -4.862 -5.961 0.000 -5.961 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
4998 1.681 1.992 0.870 2.282 3.152 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
4952 -0.353 -0.508 -2.193 0.000 -2.193 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} + O theory{pspw} --> O=N(=O)c1cccc(O)c1 theory{pspw} + O=NO theory{pspw}"
4948 3.957 3.554 2.502 0.000 2.502 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
4944 -14.179 -14.044 -15.231 0.000 -15.231 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw} + O theory{pspw} --> O=N(=O)c1ccccc1O theory{pspw} + O=NO theory{pspw}"
4937 -14.654 -14.484 -16.062 0.000 -16.062 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw4} + O theory{pspw4} --> O=N(=O)c1ccccc1O theory{pspw4} + O=NO theory{pspw4}"
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)}"
4922 4.049 4.090 3.204 0.000 3.204 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> COc1ccc(cc1N(=O)=O)O theory{pspw4} + ON=O theory{pspw4}"
4892 -14.387 -14.406 -15.255 8.237 -7.019 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O xc{pbe0} + O xc{pbe0} --> O=N(=O)c1ccccc1O xc{pbe0} + O=NO xc{pbe0}"
4878 2.020 1.676 0.568 3.183 3.750 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
4863 -1.786 -1.941 -2.967 3.257 0.290 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 + O --> O=N(=O)c1cccc(O)c1 + O=NO"
4832 -12.118 -12.095 -13.257 7.333 -5.924 EA + BCD --> AB + CDE "Tetryl + Water --> CN(C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O)[N](=O)=O + N(O)=O"
4799 -16.024 -16.001 -16.315 7.317 -8.998 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O + O --> O=N(=O)c1ccccc1O + O=NO"
4482 7.861 7.494 6.506 2.427 8.933 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1 xc{lda} + O xc{lda} --> Oc1ccccc1 xc{lda} + O=NO xc{lda}"
4480 7.514 7.329 5.804 0.000 5.804 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1 theory{pspw4} xc{lda} + O theory{pspw4} xc{lda} --> Oc1ccccc1 theory{pspw4} xc{lda} + O=NO theory{pspw4} xc{lda}"
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}"
4289 -6.353 -6.386 -7.226 6.284 -0.941 EA + BCD --> AB + CDE "DNAN theory{ccsd(t)} + water theory{ccsd(t)} --> DNAN-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
4283 -0.327 -0.413 -2.163 0.000 -2.163 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw4} + O theory{pspw4} --> O=N(=O)c1cccc(O)c1 theory{pspw4} + O=NO theory{pspw4}"
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}"
3616 0.722 0.363 -0.789 2.608 1.819 EA + BCD --> AB + CDE "Cc1ccc(N(=O)=O)cc1 basis{6-31G*} + O basis{6-31G*} --> Cc1ccc(O)cc1 basis{6-31G*} + O=NO basis{6-31G*}"
3159 -7.717 -7.700 -8.425 6.334 -2.091 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
2776 -2.167 -10.457 -16.051 1.440 -14.611 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2775 3.874 3.669 2.554 2.505 5.060 EA + BCD --> AB + CDE "nitrobenzene xc{pbe0} + water xc{pbe0} --> phenol xc{pbe0} + nitrous acid xc{pbe0}"
2773 -0.600 -0.909 -2.233 2.362 0.130 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2-methylphenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2769 3.520 3.181 1.332 0.000 1.332 EA + BCD --> AB + CDE "nitrobenzene theory{pspw} + water theory{pspw} --> phenol theory{pspw} + nitrous acid theory{pspw}"
2768 1.546 1.171 -0.378 2.877 2.499 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
2763 3.058 1.945 -0.797 3.177 2.380 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
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*}"
2417 6.831 6.733 5.658 0.000 5.658 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
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}"
2405 1.560 1.248 0.051 1.736 1.787 EA + BCD --> AB + CDE "nitrobenzene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> phenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
2388 3.672 3.548 2.598 0.000 2.598 EA + BCD --> AB + CDE "nitrobenzene theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> phenol theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
2386 -8.975 -9.100 -10.121 5.094 -5.027 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2382 1.137 1.145 -0.547 0.000 -0.547 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2-methylphenol xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
2364 1.923 1.575 0.322 3.338 3.660 EA + BCD --> AB + CDE "nitrobenzene + water --> phenol + nitrous acid"
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*}"
2303 0.453 0.073 -1.026 2.067 1.041 EA + BCD --> AB + CDE "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
2296 3.110 2.934 1.181 0.000 1.181 EA + BCD --> AB + CDE "nitrobenzene theory{pspw4} + water theory{pspw4} --> phenol theory{pspw4} + nitrous acid theory{pspw4}"
2295 -6.227 -5.926 -5.977 0.000 -5.977 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-2-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
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*}"
2266 -5.588 -5.761 -7.836 0.000 -7.836 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> DNAN-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
2261 1.169 1.032 -0.884 0.000 -0.884 EA + BCD --> AB + CDE "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
2237 6.124 5.769 4.611 4.308 8.919 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
2236 -8.639 -9.405 -12.210 4.621 -7.589 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
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}"
2219 -0.318 -0.513 -2.072 3.788 1.717 EA + BCD --> AB + CDE "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
2218 0.156 -0.128 -1.099 2.232 1.132 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
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}"
1966 -5.764 -5.742 -6.524 5.554 -0.970 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
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"
1263 8.125 7.908 7.616 -8.920 -1.304 EA + BCD --> AB + CDE "O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + O --> O=N(=O)c1cc(O)c(c([c]1)N(=O)=O)C ^{-1} + ON=O"
1261 -174.100 -174.393 -174.232 154.965 -19.267 AB + C --> AC + B "O=[N]=O ^{-1} + [OH3+] ^{1} --> O[N][O] + O"
1190 -5.588 -5.761 -7.836 0.000 -7.836 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> DNAN-2-OH theory{pspw4} + nitrous acid theory{pspw4}"
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)}"
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*}"
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*}"
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)}"
708 -6.353 -6.386 -7.226 6.284 -0.941 EA + BCD --> AB + CDE "DNAN theory{ccsd(t)} + water theory{ccsd(t)} --> DNAN-2-OH theory{ccsd(t)} + nitrous acid theory{ccsd(t)}"
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*}"
670 7.514 7.329 5.804 0.000 5.804 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1 theory{pspw4} xc{lda} + O theory{pspw4} xc{lda} --> Oc1ccccc1 theory{pspw4} xc{lda} + O=NO theory{pspw4} xc{lda}"
643 7.861 7.494 6.506 2.427 8.933 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1 xc{lda} + O xc{lda} --> Oc1ccccc1 xc{lda} + O=NO xc{lda}"
508 -5.685 -5.535 -6.734 0.000 -6.734 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw4} + O theory{pspw4} --> COc1ccc(N(=O)=O)cc1O theory{pspw4} + O=NO theory{pspw4}"
507 3.924 4.080 3.425 0.000 3.425 EA + BCD --> AB + CDE "DNAN theory{pspw4} + water theory{pspw4} --> COc1ccc(cc1N(=O)=O)O theory{pspw4} + ON=O theory{pspw4}"
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}"
409 -12.118 -12.095 -13.257 7.333 -5.924 EA + BCD --> AB + CDE "Tetryl + Water --> CN(C1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O)[N](=O)=O + N(O)=O"
381 -16.024 -16.001 -16.315 7.317 -8.998 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O + O --> O=N(=O)c1ccccc1O + O=NO"
380 -1.786 -1.941 -2.967 3.257 0.290 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 + O --> O=N(=O)c1cccc(O)c1 + O=NO"
372 3.058 1.945 -0.797 3.177 2.380 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-4-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
371 -8.639 -9.405 -12.210 4.621 -7.589 EA + BCD --> AB + CDE "DNAN xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> DNAN-2-OH xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
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*}"
368 -0.600 -0.909 -2.233 2.362 0.130 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> 2-methylphenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
366 1.560 1.248 0.051 1.736 1.787 EA + BCD --> AB + CDE "nitrobenzene xc{pbe0} basis{6-31G*} + water xc{pbe0} basis{6-31G*} --> phenol xc{pbe0} basis{6-31G*} + nitrous acid xc{pbe0} basis{6-31G*}"
365 -2.167 -10.457 -16.051 1.440 -14.611 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> 2-methylphenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
363 0.453 0.073 -1.026 2.067 1.041 EA + BCD --> AB + CDE "nitrobenzene xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> phenol xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
362 -0.327 -0.413 -2.163 0.000 -2.163 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw4} + O theory{pspw4} --> O=N(=O)c1cccc(O)c1 theory{pspw4} + O=NO theory{pspw4}"
361 -0.004 -0.054 -1.553 0.000 -1.553 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1cccc(O)c1 theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
360 -0.353 -0.508 -2.193 0.000 -2.193 EA + BCD --> AB + CDE "O=N(=O)c1cccc(N(=O)=O)c1 theory{pspw} + O theory{pspw} --> O=N(=O)c1cccc(O)c1 theory{pspw} + O=NO theory{pspw}"
359 -14.387 -14.406 -15.255 8.237 -7.019 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O xc{pbe0} + O xc{pbe0} --> O=N(=O)c1ccccc1O xc{pbe0} + O=NO xc{pbe0}"
358 -14.654 -14.484 -16.062 0.000 -16.062 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw4} + O theory{pspw4} --> O=N(=O)c1ccccc1O theory{pspw4} + O=NO theory{pspw4}"
357 -13.825 -13.600 -15.198 0.000 -15.198 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> O=N(=O)c1ccccc1O theory{pspw} xc{pbe0} + O=NO theory{pspw} xc{pbe0}"
356 -14.179 -14.044 -15.231 0.000 -15.231 EA + BCD --> AB + CDE "O=N(=O)c1ccccc1N(=O)=O theory{pspw} + O theory{pspw} --> O=N(=O)c1ccccc1O theory{pspw} + O=NO theory{pspw}"
355 0.722 0.363 -4.335 2.608 -1.727 EA + BCD --> AB + CDE "Cc1ccc(N(=O)=O)cc1 basis{6-31G*} + O basis{6-31G*} --> Cc1ccc(O)cc1 basis{6-31G*} + O=NO basis{6-31G*}"
354 1.137 1.145 -0.547 0.000 -0.547 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} theory{pspw} + water xc{pbe0} theory{pspw} --> 2-methylphenol xc{pbe0} theory{pspw} + nitrous acid xc{pbe0} theory{pspw}"
353 1.546 1.171 -0.378 2.877 2.499 EA + BCD --> AB + CDE "2-nitrotoluene xc{pbe0} + water xc{pbe0} --> 2-methylphenol xc{pbe0} + nitrous acid xc{pbe0}"
352 1.169 1.032 -0.884 0.000 -0.884 EA + BCD --> AB + CDE "2-nitrotoluene theory{pspw} + water theory{pspw} --> 2-methylphenol theory{pspw} + nitrous acid theory{pspw}"
351 -0.318 -0.513 -2.072 3.788 1.717 EA + BCD --> AB + CDE "2-nitrotoluene + water --> 2-methylphenol + nitrous acid"
350 -8.975 -9.100 -10.121 5.094 -5.027 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-2-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
349 0.156 -0.128 -1.099 2.232 1.132 EA + BCD --> AB + CDE "DNAN xc{pbe} basis{6-31G*} + water xc{pbe} basis{6-31G*} --> DNAN-4-OH xc{pbe} basis{6-31G*} + nitrous acid xc{pbe} basis{6-31G*}"
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*}"
342 3.672 3.548 2.598 0.000 2.598 EA + BCD --> AB + CDE "nitrobenzene theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> phenol theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
341 3.874 3.669 2.554 2.505 5.060 EA + BCD --> AB + CDE "nitrobenzene xc{pbe0} + water xc{pbe0} --> phenol xc{pbe0} + nitrous acid xc{pbe0}"
340 6.831 6.733 5.658 0.000 5.658 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-4-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
339 6.124 5.769 4.611 4.308 8.919 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-4-OH xc{pbe0} + nitrous acid xc{pbe0}"
338 -6.227 -5.926 -5.977 0.000 -5.977 EA + BCD --> AB + CDE "DNAN theory{pspw} xc{pbe0} + water theory{pspw} xc{pbe0} --> DNAN-2-OH theory{pspw} xc{pbe0} + nitrous acid theory{pspw} xc{pbe0}"
337 -5.764 -5.742 -6.524 5.554 -0.970 EA + BCD --> AB + CDE "DNAN xc{pbe0} + water xc{pbe0} --> DNAN-2-OH xc{pbe0} + nitrous acid xc{pbe0}"
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}"
330 3.110 2.934 1.181 0.000 1.181 EA + BCD --> AB + CDE "nitrobenzene theory{pspw4} + water theory{pspw4} --> phenol theory{pspw4} + nitrous acid theory{pspw4}"
329 3.520 3.181 1.332 0.000 1.332 EA + BCD --> AB + CDE "nitrobenzene theory{pspw} + water theory{pspw} --> phenol theory{pspw} + nitrous acid theory{pspw}"
328 1.923 1.575 0.322 3.338 3.660 EA + BCD --> AB + CDE "nitrobenzene + water --> phenol + nitrous acid"
322 -7.625 -7.646 -9.066 -0.083 -9.149 EA + BCD --> AB + CDE "TNT + water --> TNT-2-OH + nitrous acid"
272 -174.546 -174.898 -174.782 0.000 -174.782 AB + C --> AC + B "O=N[O-] theory{pspw4} + [OH3+] theory{pspw4} --> O=NO theory{pspw4} + O theory{pspw4}"
271 -174.100 -174.393 -174.231 154.975 -19.256 AB + C --> AC + B "O=N[O-] + [OH3+] --> O=NO + O"
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}"
35 1.681 1.990 0.868 2.261 3.129 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O xc{m06-2x} + O xc{m06-2x} --> COc1ccc(O)cc1N(=O)=O xc{m06-2x} + O=NO xc{m06-2x}"
34 3.957 3.554 2.502 0.000 2.502 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(O)cc1N(=O)=O theory{pspw} + O=NO theory{pspw}"
33 2.020 1.676 0.568 3.183 3.750 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(O)cc1N(=O)=O + O=NO"
32 -7.717 -7.700 -8.425 6.334 -2.091 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O + O --> COc1ccc(N(=O)=O)cc1O + O=NO"
31 -5.000 -4.862 -5.961 0.000 -5.961 EA + BCD --> AB + CDE "COc1ccc(N(=O)=O)cc1N(=O)=O theory{pspw} + O theory{pspw} --> COc1ccc(N(=O)=O)cc1O theory{pspw} + O=NO theory{pspw}"
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"
All requests to Arrows were successful.
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.