3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = O=N(=O)c1[c]cc[c]c1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 59958
Use id=% instead of esmiles to print other entries.
mformula = C6H3N1O2
iupac = nitrobenzene
PubChem = 7416
PubChem LCSS = 7416
cas = 98-95-3
kegg = C06813
synonyms = NITROBENZENE; 98-95-3; Nitrobenzol; Benzene, nitro-; Oil of mirbane; Mirbane oil; Essence of mirbane; nitro-Benzene; Nitrobenzeen; Oil of myrbane; Nitrobenzen; Mononitrobenzene; Essence of Myrbane; RCRA waste number U169; p-Nitrobenzene; 1-nitrobenzene; Nitrobenzeen [Dutch]; Nitrobenzen [Polish]; Caswell No. 600; UNII-E57JCN6SSY; NCI-C60082; NSC 9573; CCRIS 2841; HSDB 104; BENZENE,NITRO; CHEBI:27798; BENZENE-NO2; EINECS 202-716-0; UN1662; E57JCN6SSY; RCRA waste no. U169; EPA Pesticide Chemical Code 056501; 2-nitrobenzene; AI3-01239; MFCD00007043; NCGC00091398-02; DSSTox_CID_964; DSSTox_RID_75892; DSSTox_GSID_20964; Nitrobenzene, 99%, extra pure; Nitrobenzene, 99+%, ACS reagent; Nitrobenzene, 99.5%, for analysis; CAS-98-95-3; Poly(nitrobenzene); NBZ; Benzene, nitro-, homopolymer; nitro benzene; p-Nitrophenyl; 3-nitrobenzene; 4-nitrobenzene; benzene, nitro; mono nitro benzene; nitrocyclohexatriene; Nitrobenzol, liquid; Pnp, p-nitrophenol; Nitrobenzeen(DUTCH); p-Nitrophenyl radical; Nitrobenzen(POLISH); Oxohydroxyphenylaminium; PhNO2; MYRBANE OIL; WLN: WNR; Nitrobenzol, liquid(DOT); bmse000676; Epitope ID:117707; EC 202-716-0; SCHEMBL20411; ghl.PD_Mitscher_leg0.646; KSC175O1B; BIDD:ER0702; CHEMBL15750; Nitrobenzene, LR, >=99%; DTXSID3020964; SCHEMBL11481750; Nitrobenzene, analytical standard; TIMTEC-BB SBB040911; NSC9573; LABOTEST-BB LTBB002583; ZINC896426; KS-00000X5N; Nitrobenzene [UN1662] [Poison]; NSC-9573; AKOS BBS-00004396; Tox21_111127; Tox21_201750; Tox21_300508; BDBM50352162; Nitrobenzene [UN1662] [Poison]; Nitrobenzene, ReagentPlus(R), 99%; SBB040911; STL282724; AKOS000120124; AS01461; LS-2052; MCULE-5706199116; Nitrobenzene 10 microg/mL in Methanol; UN 1662; Nitrobenzene 100 microg/mL in Methanol; Nitrobenzene, ACS reagent, >=99.0%; NCGC00091398-01; NCGC00091398-03; NCGC00091398-04; NCGC00254526-01; NCGC00259299-01; 26969-40-4; SC-75249; Nitrobenzene, p.a., ACS reagent, 99.0%; Nitrobenzene, SAJ first grade, >=99.0%; FT-0613200; FT-0619248; FT-0622346; Hydroxy(phenyl)azane oxide (ACD/Name 4.0); N0758; Nitrobenzene, JIS special grade, >=99.5%; ST50214514; X6785; 6343-EP2272832A1; 6343-EP2275404A1; 6343-EP2275407A1; 6343-EP2277622A1; 6343-EP2279750A1; 6343-EP2284165A1; 6343-EP2284174A1; 6343-EP2289896A1; 6343-EP2289965A1; 6343-EP2295503A1; 6343-EP2298756A1; 6343-EP2301918A1; 6343-EP2301924A1; 6343-EP2308833A2; 6343-EP2308926A1; 6343-EP2311808A1; 6343-EP2311811A1; 6343-EP2311812A1; 6343-EP2311817A1; 6343-EP2311829A1; 6343-EP2314590A1; 6343-EP2316835A1; C06813; Nitrobenzene, PESTANAL(R), analytical standard; 112250-EP2284166A1; 112250-EP2298749A1; 170422-EP2272972A1; 170422-EP2272973A1; 170422-EP2275413A1; 170422-EP2277872A1; 170422-EP2287156A1; 177911-EP2277870A1; A845934; Q407290; F0001-2324
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 = 59958
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-137417-2021-2-11-0:37:55 (download)
lumo-restricted.cube-137417-2021-2-11-0:37:55 (download)
cosmo.xyz-137417-2021-2-11-0:37:55 (download)
mo_orbital_nwchemarrows-we17661.out-926185-2021-4-11-15:37:1 (download)
image_resset: api/image_reset/59958
Calculation performed by Eric Bylaska - we24365
Numbers of cpus used for calculation = 4
Calculation walltime = 32900.600000 seconds (0 days 9 hours 8 minutes 20 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 59958
iupac = nitrobenzene
mformula = C6H3N1O2
inchi = InChI=1S/C6H3NO2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H
inchikey = DRSFWXJZVBQUBA-UHFFFAOYSA-N
esmiles = O=N(=O)c1[c]cc[c]c1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -435.480703 Hartrees
enthalpy correct.= 0.081803 Hartrees
entropy = 84.776 cal/mol-K
solvation energy = -8.143 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.227 kcal/mol
Honig cavity dispersion = 6.833 kcal/mol
ASA solvent accesible surface area = 273.309 Angstrom2
ASA solvent accesible volume = 264.955 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 12
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 N2 1.22447
2 Stretch N2 O3 1.21893
3 Stretch N2 C4 1.48116
4 Stretch C4 C5 1.34646
5 Stretch C4 C9 1.45786
6 Stretch C5 C6 1.33483
7 Stretch C6 C7 1.48693
8 Stretch C6 H10 1.08044
9 Stretch C7 C8 1.33486
10 Stretch C7 H11 1.07882
11 Stretch C8 C9 1.33223
12 Stretch C9 H12 1.08311
13 Bend O1 N2 O3 125.31962
14 Bend O1 N2 C4 118.04297
15 Bend O3 N2 C4 116.63741
16 Bend N2 C4 C5 125.63749
17 Bend N2 C4 C9 115.32488
18 Bend C5 C4 C9 119.03763
19 Bend C4 C5 C6 122.90850
20 Bend C5 C6 C7 118.97744
21 Bend C5 C6 H10 127.37338
22 Bend C7 C6 H10 113.64918
23 Bend C6 C7 C8 115.84177
24 Bend C6 C7 H11 115.22487
25 Bend C8 C7 H11 128.93335
26 Bend C7 C8 C9 126.26284
27 Bend C4 C9 C8 116.97181
28 Bend C4 C9 H12 113.09174
29 Bend C8 C9 H12 129.93643
30 Dihedral O1 N2 C4 C5 179.30037
31 Dihedral O1 N2 C4 C9 -0.71110
32 Dihedral N2 C4 C5 C6 -179.99548
33 Dihedral N2 C4 C9 C8 -179.97695
34 Dihedral N2 C4 C9 H12 0.06966
35 Dihedral O3 N2 C4 C5 -0.70741
36 Dihedral O3 N2 C4 C9 179.28112
37 Dihedral C4 C5 C6 C7 -0.03685
38 Dihedral C4 C5 C6 H10 179.96244
39 Dihedral C4 C9 C8 C7 -0.01988
40 Dihedral C5 C4 C9 C8 0.01239
41 Dihedral C5 C4 C9 H12 -179.94100
42 Dihedral C5 C6 C7 C8 0.02866
43 Dihedral C5 C6 C7 H11 -179.98382
44 Dihedral C6 C5 C4 C9 0.01638
45 Dihedral C6 C7 C8 C9 -0.00001
46 Dihedral C7 C8 C9 H12 179.92420
47 Dihedral C8 C7 C6 H10 -179.97072
48 Dihedral C9 C8 C7 H11 -179.98549
49 Dihedral H10 C6 C7 H11 0.01680
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 59958
iupac = nitrobenzene
mformula = C6H3N1O2
InChI = InChI=1S/C6H3NO2/c8-7(9)6-4-2-1-3-5-6/h1-2,5H
smiles = O=N(=O)c1[c]cc[c]c1
esmiles = O=N(=O)c1[c]cc[c]c1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.52 eV
----------
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--- -- ---
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---- ----
--- -- ---
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--- -- ---
---- ----
6 - - - -
--- -- ---
7 - - - -
6 - - - -
- - - - --
6 - - - -
- - - - --
-- -- -- -
---- ----
- - - - --
- - - - --
8 - - - -
6 - - - -
9 - - - -
- - - - --
7 - - - -
8 - - - -
9 - - - -
13 - - - -
7 - - - -
---- ----
----------
---------- LUMO= -4.45 eV
HOMO= -6.80 eV +++ ++ +++
+++ ++ +++
+++ ++ +++
++++ ++++
++ ++ ++ +
++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
-34.61 eV ++++++++++
spin eig occ ---------------------------- restricted -34.61 2.00 restricted -29.92 2.00 restricted -24.82 2.00 restricted -22.57 2.00 restricted -21.32 2.00 restricted -19.81 2.00 restricted -17.46 2.00 restricted -16.87 2.00 restricted -15.60 2.00 restricted -15.49 2.00 restricted -15.13 2.00 restricted -13.81 2.00 restricted -13.68 2.00 restricted -12.40 2.00 restricted -11.59 2.00 restricted -11.20 2.00 restricted -9.73 2.00 restricted -9.64 2.00 restricted -9.23 2.00 restricted -8.33 2.00 restricted -7.88 2.00 restricted -6.80 2.00 restricted -4.45 0.00 restricted -3.46 0.00 restricted -1.27 0.00 restricted -0.32 0.00 restricted -0.08 0.00 restricted 0.37 0.00 restricted 0.67 0.00 restricted 1.13 0.00 restricted 1.43 0.00 restricted 1.60 0.00 restricted 1.64 0.00 restricted 2.30 0.00 restricted 2.32 0.00 restricted 2.56 0.00 restricted 2.72 0.00 restricted 2.90 0.00 restricted 3.17 0.00 restricted 3.36 0.00 restricted 3.37 0.00 restricted 3.54 0.00 restricted 3.59 0.00 restricted 3.74 0.00 restricted 3.74 0.00 restricted 3.92 0.00 restricted 4.01 0.00 restricted 4.27 0.00 restricted 4.76 0.00 restricted 4.85 0.00 restricted 5.02 0.00 restricted 5.14 0.00 restricted 5.19 0.00 restricted 5.30 0.00 restricted 5.53 0.00 restricted 6.17 0.00 restricted 6.25 0.00 restricted 6.59 0.00 restricted 6.99 0.00 restricted 7.13 0.00 restricted 7.47 0.00 restricted 7.73 0.00 restricted 7.76 0.00 restricted 8.13 0.00 restricted 8.18 0.00 restricted 8.41 0.00 restricted 8.48 0.00 restricted 9.09 0.00 restricted 9.56 0.00 restricted 9.60 0.00 restricted 10.39 0.00 restricted 11.27 0.00 restricted 11.49 0.00 restricted 11.64 0.00 restricted 11.91 0.00 restricted 12.70 0.00 restricted 12.75 0.00 restricted 12.88 0.00 restricted 13.00 0.00 restricted 13.68 0.00 restricted 13.83 0.00 restricted 14.01 0.00 restricted 14.17 0.00 restricted 14.31 0.00 restricted 14.63 0.00 restricted 15.38 0.00 restricted 15.89 0.00 restricted 15.94 0.00 restricted 16.04 0.00 restricted 16.29 0.00 restricted 16.74 0.00 restricted 16.76 0.00 restricted 17.29 0.00 restricted 17.57 0.00 restricted 17.77 0.00 restricted 17.81 0.00 restricted 18.36 0.00 restricted 18.41 0.00 restricted 19.33 0.00 restricted 19.94 0.00 restricted 20.32 0.00 restricted 20.32 0.00 restricted 20.53 0.00 restricted 20.91 0.00 restricted 21.76 0.00 restricted 21.78 0.00 restricted 22.18 0.00 restricted 22.51 0.00 restricted 22.80 0.00 restricted 24.63 0.00 restricted 25.09 0.00 restricted 25.63 0.00 restricted 25.65 0.00 restricted 26.76 0.00 restricted 27.22 0.00 restricted 27.25 0.00 restricted 28.14 0.00 restricted 28.45 0.00 restricted 28.56 0.00 restricted 29.20 0.00 restricted 29.43 0.00 restricted 29.90 0.00 restricted 30.32 0.00 restricted 30.51 0.00 restricted 31.02 0.00 restricted 31.12 0.00 restricted 31.15 0.00 restricted 31.43 0.00 restricted 32.27 0.00 restricted 32.60 0.00 restricted 33.55 0.00 restricted 33.83 0.00 restricted 34.16 0.00 restricted 34.18 0.00 restricted 34.64 0.00 restricted 34.91 0.00 restricted 35.53 0.00 restricted 35.54 0.00 restricted 35.98 0.00 restricted 36.19 0.00 restricted 37.08 0.00 restricted 37.20 0.00 restricted 37.21 0.00 restricted 37.65 0.00 restricted 37.76 0.00 restricted 38.35 0.00 restricted 39.94 0.00 restricted 39.96 0.00 restricted 40.40 0.00 restricted 40.56 0.00 restricted 40.68 0.00 restricted 41.41 0.00 restricted 42.51 0.00 restricted 43.12 0.00 restricted 43.70 0.00 restricted 45.37 0.00 restricted 45.43 0.00 restricted 45.99 0.00 restricted 47.77 0.00 restricted 48.78 0.00 restricted 49.11 0.00 restricted 50.20 0.00 restricted 51.14 0.00 restricted 52.67 0.00 restricted 54.35 0.00 restricted 55.03 0.00 restricted 55.95 0.00 restricted 56.81 0.00 restricted 59.44 0.00 restricted 61.01 0.00 restricted 63.73 0.00 restricted 67.52 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 36 Total number of negative frequencies = 0 Number of lowest frequencies = 7 (frequency threshold = 500 ) Exact dos norm = 30.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 30.01 7.00 30.00 50.00 29.90 6.90 30.00 100.00 29.63 6.63 30.00 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 = 46.205 kcal/mol ( 0.073632) vibrational contribution to enthalpy correction = 48.963 kcal/mol ( 0.078028) vibrational contribution to Entropy = 16.096 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 = 0.078030 kcal/mol ( 48.965 kcal/mol)
- model vibrational DOS enthalpy correction = 0.078014 kcal/mol ( 48.954 kcal/mol)
- vibrational DOS Entropy = 0.000026 ( 16.134 cal/mol-k)
- model vibrational DOS Entropy = 0.000026 ( 16.107 cal/mol-k)
- original gas Energy = -435.480703 (-273268.265 kcal/mol)
- original gas Enthalpy = -435.398900 (-273216.933 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -435.398899 (-273216.932 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -435.398915 (-273216.942 kcal/mol, delta= -0.009)
- original gas Entropy = 0.000135 ( 84.776 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000135 ( 84.814 cal/mol-k,delta= 0.038)
- model DOS gas Entropy = 0.000135 ( 84.788 cal/mol-k,delta= 0.012)
- original gas Free Energy = -435.439180 (-273242.209 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -435.439196 (-273242.219 kcal/mol, delta= -0.010)
- model DOS gas Free Energy = -435.439200 (-273242.221 kcal/mol, delta= -0.013)
- original sol Free Energy = -435.452158 (-273250.352 kcal/mol)
- unadjusted DOS sol Free Energy = -435.452174 (-273250.362 kcal/mol)
- model DOS sol Free Energy = -435.452178 (-273250.365 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.077991 kcal/mol ( 48.940 kcal/mol)
- model vibrational DOS enthalpy correction = 0.078107 kcal/mol ( 49.013 kcal/mol)
- vibrational DOS Entropy = 0.000026 ( 16.618 cal/mol-k)
- model vibrational DOS Entropy = 0.000027 ( 16.812 cal/mol-k)
- original gas Energy = -435.480703 (-273268.265 kcal/mol)
- original gas Enthalpy = -435.398900 (-273216.933 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -435.398937 (-273216.956 kcal/mol, delta= -0.023)
- model DOS gas Enthalpy = -435.398822 (-273216.884 kcal/mol, delta= 0.049)
- original gas Entropy = 0.000135 ( 84.776 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000136 ( 85.298 cal/mol-k,delta= 0.522)
- model DOS gas Entropy = 0.000136 ( 85.492 cal/mol-k,delta= 0.716)
- original gas Free Energy = -435.439180 (-273242.209 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -435.439465 (-273242.388 kcal/mol, delta= -0.179)
- model DOS gas Free Energy = -435.439442 (-273242.373 kcal/mol, delta= -0.164)
- original sol Free Energy = -435.452158 (-273250.352 kcal/mol)
- unadjusted DOS sol Free Energy = -435.452443 (-273250.531 kcal/mol)
- model DOS sol Free Energy = -435.452419 (-273250.516 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.077872 kcal/mol ( 48.865 kcal/mol)
- model vibrational DOS enthalpy correction = 0.078301 kcal/mol ( 49.135 kcal/mol)
- vibrational DOS Entropy = 0.000025 ( 15.944 cal/mol-k)
- model vibrational DOS Entropy = 0.000027 ( 16.633 cal/mol-k)
- original gas Energy = -435.480703 (-273268.265 kcal/mol)
- original gas Enthalpy = -435.398900 (-273216.933 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -435.399057 (-273217.031 kcal/mol, delta= -0.098)
- model DOS gas Enthalpy = -435.398628 (-273216.762 kcal/mol, delta= 0.171)
- original gas Entropy = 0.000135 ( 84.776 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000135 ( 84.624 cal/mol-k,delta= -0.152)
- model DOS gas Entropy = 0.000136 ( 85.313 cal/mol-k,delta= 0.537)
- original gas Free Energy = -435.439180 (-273242.209 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -435.439265 (-273242.262 kcal/mol, delta= -0.053)
- model DOS gas Free Energy = -435.439163 (-273242.198 kcal/mol, delta= 0.011)
- original sol Free Energy = -435.452158 (-273250.352 kcal/mol)
- unadjusted DOS sol Free Energy = -435.452242 (-273250.405 kcal/mol)
- model DOS sol Free Energy = -435.452140 (-273250.341 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.783
2 0.000 0.023
3 0.000 0.195
4 0.000 0.208
5 0.000 0.044
6 0.000 0.102
7 65.660 0.069
8 125.420 0.721
9 244.410 0.775
10 337.560 1.968
11 385.770 0.701
12 459.830 4.795
13 473.290 7.619
14 517.850 2.619
15 602.990 1.950
16 613.910 10.437
17 693.560 69.334
18 753.050 29.471
19 761.090 13.963
20 817.700 4.292
21 838.050 3.945
22 865.160 6.289
23 895.740 3.648
24 1033.950 10.651
25 1071.430 8.430
26 1128.920 11.883
27 1210.440 0.854
28 1323.510 25.903
29 1350.670 57.826
30 1396.730 6.380
31 1472.600 0.065
32 1577.330 52.468
33 1714.230 1.524
34 3177.370 15.068
35 3198.810 0.073
36 3229.170 4.925
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DRSFWXJZVBQUBA-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21154 249.766 248.902 246.822 -97.538 149.284 AB + C --> AC + B "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
21109 232.687 229.085 219.011 -80.267 138.744 AB + C --> AC + B "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
21042 245.878 242.107 239.789 4.055 243.843 AB + C --> AC + B "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
20549 245.878 242.098 239.777 3.925 243.702 AB + C --> AC + B "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
18586 245.879 242.098 239.777 -59.055 180.722 AB + C --> AC + B "O=N(=O)c1c[c]ccc1 ^{-1} + [SH-] ^{-1} --> O=N(=O)c1[c]cc[c]c1 + S ^{-2}"
7284 232.687 229.076 218.999 -80.397 138.603 AB + C --> AC + B "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
6769 232.212 228.596 218.464 -79.976 138.488 AB + C --> AC + B "O[CH]1=CC(=C[C]=C1)N(=O)=O ^{-2} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
6367 249.766 248.893 246.810 -97.668 149.142 AB + C --> AC + B "O=N(=O)c1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> O=N(=O)c1[c]cc[c]c1 + O ^{-2}"
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reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
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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.