3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 11447
Use id=% instead of esmiles to print other entries.
mformula = C7H4N3O6
iupac = 2-methyl-1,3,5-trinitrobenzene anion
PubChem = 8376
PubChem LCSS = 8376
cas = 118-96-7
kegg = C16391
synonyms = Trinitrotoluene; 2,4,6-TRINITROTOLUENE; Trotyl; Tolite; s-Trinitrotoluol; s-Trinitrotoluene; Tritol; 2-Methyl-1,3,5-trinitrobenzene; sym-Trinitrotoluol; trilit; trinitrotoluol; Trojnitrotoluen; Gradetol; Tolit; Tnt-tolite; Trotyl oil; Benzene, 2-methyl-1,3,5-trinitro-; 118-96-7; TNT; Tritol (explosive); Toluene, 2,4,6-trinitro-; 2,4,6-Trinitrotoluol; NCI-C56155; alpha-TNT; sym-Trinitrotoluene; .alpha.-TNT; TNT-tolite [French]; 1-Methyl-2,4,6-trinitrobenzene; 2,4,6-Trinitrotolueen; Trojnitrotoluen [Polish]; NSC 36949; UNII-H43RF5TRM5; CCRIS 1299; CHEBI:46053; HSDB 1146; 2,4,6-Trinitrotolueen [Dutch]; 2,4,6-Trinitrotoluol [German]; SPSSULHKWOKEEL-UHFFFAOYSA-N; EINECS 204-289-6; 2,4,6-TNT; UN0209; UN1356; 2,4,6-trinitritoluene; T5315058; Trinitrotoluene or TNT, dry or wetted with < 30% water, by mass; TNL; Trinitrotoluen; Trilite; Tritolo; Tritolol; Tritone; Trotol; alpha-trinitrotoluol; Trinitrotoluene, dry; Trinitrotoluene, wet; 2,6-Trinitrotoluol; 2,6-Trinitrotolueen; 2,6-Trinitrotoluene; AC1L1QVB; AC1Q2QGE; H43RF5TRM5; SCHEMBL20676; 2,4,6-Trinitromethylbenzene; UN 0209 (Salt/Mix); UN 1356 (Salt/Mix); Ex229; WLN: WNR B1 CNW ENW; 2-Methyl-1,5-trinitrobenzene; Toluene,4,6-trinitro- (wet); CHEMBL1236345; SCHEMBL12305492; CTK8E4069; 1-methyl-2,4,6-trinitrotoluene; MolPort-001-783-156; NSC36949; AR-1L7411; NSC-36949; AKOS001092689; DB01676; MCULE-8164226079; OR005543; OR118584; OR207700; OR342902; LS-154211; METHYL, (2,4,6-TRINITROPHENYL)-; TR-032836; FT-0609917; C16391; I01-10152; Trinitrotoluene, wetted with not <30% water, by mass; 3B3-047342; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass [UN0209] [Explosive 1.1D]; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass [UN0209] [Explosive 1.1D]
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 11447
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows.out-214440-2020-11-15-11:37:2 (download)
homo-restricted.cube-214440-2020-11-15-11:37:2 (download)
lumo-restricted.cube-214440-2020-11-15-11:37:2 (download)
cosmo.xyz-214440-2020-11-15-11:37:2 (download)
image_resset: api/image_reset/11447
Calculation performed by node274.local
Numbers of cpus used for calculation = 24
Calculation walltime = 15338.800000 seconds (0 days 4 hours 15 minutes 38 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 11447
iupac = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
inchi = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2
inchikey = RJHXDPSAGCSDQH-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -883.869791 Hartrees
enthalpy correct.= 0.137840 Hartrees
entropy = 115.894 cal/mol-K
solvation energy = -46.224 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.696 kcal/mol
Honig cavity dispersion = 9.181 kcal/mol
ASA solvent accesible surface area = 367.225 Angstrom2
ASA solvent accesible volume = 357.257 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.34988
2 Stretch C1 C5 1.47825
3 Stretch C1 C15 1.47825
4 Stretch C2 H3 1.07490
5 Stretch C2 H4 1.07492
6 Stretch C5 N6 1.44188
7 Stretch C5 C9 1.36545
8 Stretch N6 O7 1.23034
9 Stretch N6 O8 1.22583
10 Stretch C9 C10 1.39370
11 Stretch C9 H19 1.07844
12 Stretch C10 N11 1.41646
13 Stretch C10 C14 1.39376
14 Stretch N11 O12 1.23162
15 Stretch N11 O13 1.23161
16 Stretch C14 C15 1.36538
17 Stretch C14 H20 1.07845
18 Stretch C15 N16 1.44188
19 Stretch N16 O17 1.22577
20 Stretch N16 O18 1.23032
21 Bend C2 C1 C5 124.25138
22 Bend C2 C1 C15 124.22933
23 Bend C5 C1 C15 111.39385
24 Bend C1 C2 H3 120.43155
25 Bend C1 C2 H4 120.42740
26 Bend H3 C2 H4 119.12930
27 Bend C1 C5 N6 122.41739
28 Bend C1 C5 C9 123.34203
29 Bend N6 C5 C9 114.24046
30 Bend C5 N6 O7 118.69456
31 Bend C5 N6 O8 119.16692
32 Bend O7 N6 O8 122.13523
33 Bend C5 C9 C10 120.85340
34 Bend C5 C9 H19 119.30185
35 Bend C10 C9 H19 119.83035
36 Bend C9 C10 N11 120.14413
37 Bend C9 C10 C14 119.62808
38 Bend N11 C10 C14 120.14517
39 Bend C10 N11 O12 118.48934
40 Bend C10 N11 O13 118.49121
41 Bend O12 N11 O13 123.01913
42 Bend C10 C14 C15 120.84717
43 Bend C10 C14 H20 119.83439
44 Bend C15 C14 H20 119.30400
45 Bend C1 C15 C14 123.35005
46 Bend C1 C15 N16 122.40890
47 Bend C14 C15 N16 114.24093
48 Bend C15 N16 O17 119.16659
49 Bend C15 N16 O18 118.68898
50 Bend O17 N16 O18 122.14105
51 Dihedral C1 C5 N6 O7 167.57800
52 Dihedral C1 C5 N6 O8 -13.06777
53 Dihedral C1 C5 C9 C10 3.27608
54 Dihedral C1 C5 C9 H19 -178.10659
55 Dihedral C1 C15 C14 C10 -3.28206
56 Dihedral C1 C15 C14 H20 178.10260
57 Dihedral C1 C15 N16 O17 13.29162
58 Dihedral C1 C15 N16 O18 -167.36354
59 Dihedral C2 C1 C5 N6 -11.88831
60 Dihedral C2 C1 C5 C9 167.98085
61 Dihedral C2 C1 C15 C14 -167.97840
62 Dihedral C2 C1 C15 N16 11.89366
63 Dihedral H3 C2 C1 C5 2.82505
64 Dihedral H3 C2 C1 C15 178.39974
65 Dihedral H4 C2 C1 C5 -178.43313
66 Dihedral H4 C2 C1 C15 -2.85843
67 Dihedral C5 C1 C15 C14 8.09388
68 Dihedral C5 C1 C15 N16 -172.03406
69 Dihedral C5 C9 C10 N11 179.23055
70 Dihedral C5 C9 C10 C14 2.53042
71 Dihedral N6 C5 C1 C15 172.04044
72 Dihedral N6 C5 C9 C10 -176.84506
73 Dihedral N6 C5 C9 H19 1.77228
74 Dihedral O7 N6 C5 C9 -12.30213
75 Dihedral O8 N6 C5 C9 167.05210
76 Dihedral C9 C5 C1 C15 -8.09040
77 Dihedral C9 C10 N11 O12 -178.39568
78 Dihedral C9 C10 N11 O13 1.80286
79 Dihedral C9 C10 C14 C15 -2.52759
80 Dihedral C9 C10 C14 H20 176.08046
81 Dihedral C10 C14 C15 N16 176.83640
82 Dihedral N11 C10 C9 H19 0.62047
83 Dihedral N11 C10 C14 C15 -179.22768
84 Dihedral N11 C10 C14 H20 -0.61963
85 Dihedral O12 N11 C10 C14 -1.71273
86 Dihedral O13 N11 C10 C14 178.48580
87 Dihedral C14 C10 C9 H19 -176.07966
88 Dihedral C14 C15 N16 O17 -166.82559
89 Dihedral C14 C15 N16 O18 12.51926
90 Dihedral N16 C15 C14 H20 -1.77894
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 11447
iupac = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
InChI = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2
smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2]
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 13.61 eV
-- -- -- -
--- -- ---
- - - - --
8 - - - -
9 - - - -
6 - - - -
- - - - --
8 - - - -
9 - - - -
8 - - - -
- - - - --
- - - - --
-- -- -- -
---- ----
----------
---- ---- LUMO= -2.89 eV
HOMO= -5.79 eV ++++++++++
++++++++++
9 + + + +
++++++++++
++++ ++++
++++ ++++
++++ ++++
7 + + + +
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-34.68 eV +++ ++ +++
spin eig occ ---------------------------- restricted -34.68 2.00 restricted -34.67 2.00 restricted -34.54 2.00 restricted -29.73 2.00 restricted -29.71 2.00 restricted -29.63 2.00 restricted -25.58 2.00 restricted -23.68 2.00 restricted -23.66 2.00 restricted -21.43 2.00 restricted -20.70 2.00 restricted -20.03 2.00 restricted -18.02 2.00 restricted -16.93 2.00 restricted -16.89 2.00 restricted -16.21 2.00 restricted -15.50 2.00 restricted -15.42 2.00 restricted -15.27 2.00 restricted -15.25 2.00 restricted -15.10 2.00 restricted -15.06 2.00 restricted -14.66 2.00 restricted -14.58 2.00 restricted -13.75 2.00 restricted -13.74 2.00 restricted -11.74 2.00 restricted -11.70 2.00 restricted -11.17 2.00 restricted -10.86 2.00 restricted -9.62 2.00 restricted -9.37 2.00 restricted -9.34 2.00 restricted -9.33 2.00 restricted -9.26 2.00 restricted -9.09 2.00 restricted -8.93 2.00 restricted -8.68 2.00 restricted -8.61 2.00 restricted -8.58 2.00 restricted -8.28 2.00 restricted -5.79 2.00 restricted -2.89 0.00 restricted -2.69 0.00 restricted -1.55 0.00 restricted 0.15 0.00 restricted 0.28 0.00 restricted 0.49 0.00 restricted 0.66 0.00 restricted 0.66 0.00 restricted 1.20 0.00 restricted 1.31 0.00 restricted 1.49 0.00 restricted 1.72 0.00 restricted 2.15 0.00 restricted 2.20 0.00 restricted 2.45 0.00 restricted 2.53 0.00 restricted 2.88 0.00 restricted 3.02 0.00 restricted 3.21 0.00 restricted 3.38 0.00 restricted 3.41 0.00 restricted 3.55 0.00 restricted 3.63 0.00 restricted 3.73 0.00 restricted 3.97 0.00 restricted 3.97 0.00 restricted 4.24 0.00 restricted 4.28 0.00 restricted 4.38 0.00 restricted 4.55 0.00 restricted 4.71 0.00 restricted 4.81 0.00 restricted 4.92 0.00 restricted 5.07 0.00 restricted 5.12 0.00 restricted 5.15 0.00 restricted 5.44 0.00 restricted 5.45 0.00 restricted 5.50 0.00 restricted 5.72 0.00 restricted 5.82 0.00 restricted 5.97 0.00 restricted 6.00 0.00 restricted 6.21 0.00 restricted 6.31 0.00 restricted 6.45 0.00 restricted 6.47 0.00 restricted 6.78 0.00 restricted 6.94 0.00 restricted 7.22 0.00 restricted 7.32 0.00 restricted 7.42 0.00 restricted 7.50 0.00 restricted 7.51 0.00 restricted 8.19 0.00 restricted 8.21 0.00 restricted 8.29 0.00 restricted 8.37 0.00 restricted 8.41 0.00 restricted 8.64 0.00 restricted 8.69 0.00 restricted 8.94 0.00 restricted 8.98 0.00 restricted 9.15 0.00 restricted 9.30 0.00 restricted 9.39 0.00 restricted 9.47 0.00 restricted 9.59 0.00 restricted 9.76 0.00 restricted 10.06 0.00 restricted 10.08 0.00 restricted 10.15 0.00 restricted 10.26 0.00 restricted 10.61 0.00 restricted 10.67 0.00 restricted 10.88 0.00 restricted 11.14 0.00 restricted 11.22 0.00 restricted 11.56 0.00 restricted 11.66 0.00 restricted 12.27 0.00 restricted 12.71 0.00 restricted 13.03 0.00 restricted 13.04 0.00 restricted 13.34 0.00 restricted 13.61 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 0 Number of lowest frequencies = 16 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 54.01 16.00 54.00 50.00 53.41 15.41 54.00 100.00 52.66 14.66 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 = 77.879 kcal/mol ( 0.124107) vibrational contribution to enthalpy correction = 84.127 kcal/mol ( 0.134065) vibrational contribution to Entropy = 41.145 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 = 0.134067 kcal/mol ( 84.129 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134052 kcal/mol ( 84.119 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.487 cal/mol-k)
- model vibrational DOS Entropy = 0.000066 ( 41.455 cal/mol-k)
- original gas Energy = -883.869791 (-554636.663 kcal/mol)
- original gas Enthalpy = -883.731951 (-554550.167 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -883.731948 (-554550.166 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -883.731963 (-554550.175 kcal/mol, delta= -0.008)
- original gas Entropy = 0.000185 ( 115.894 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000185 ( 116.236 cal/mol-k,delta= 0.342)
- model DOS gas Entropy = 0.000185 ( 116.204 cal/mol-k,delta= 0.310)
- original gas Free Energy = -883.787016 (-554584.721 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -883.787175 (-554584.821 kcal/mol, delta= -0.100)
- model DOS gas Free Energy = -883.787175 (-554584.821 kcal/mol, delta= -0.100)
- original sol Free Energy = -883.860678 (-554630.945 kcal/mol)
- unadjusted DOS sol Free Energy = -883.860838 (-554631.045 kcal/mol)
- model DOS sol Free Energy = -883.860838 (-554631.045 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.133663 kcal/mol ( 83.875 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134319 kcal/mol ( 84.286 kcal/mol)
- vibrational DOS Entropy = 0.000065 ( 40.599 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 41.978 cal/mol-k)
- original gas Energy = -883.869791 (-554636.663 kcal/mol)
- original gas Enthalpy = -883.731951 (-554550.167 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -883.732353 (-554550.420 kcal/mol, delta= -0.252)
- model DOS gas Enthalpy = -883.731697 (-554550.008 kcal/mol, delta= 0.160)
- original gas Entropy = 0.000185 ( 115.894 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000184 ( 115.347 cal/mol-k,delta= -0.547)
- model DOS gas Entropy = 0.000186 ( 116.727 cal/mol-k,delta= 0.833)
- original gas Free Energy = -883.787016 (-554584.721 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -883.787158 (-554584.810 kcal/mol, delta= -0.089)
- model DOS gas Free Energy = -883.787157 (-554584.810 kcal/mol, delta= -0.089)
- original sol Free Energy = -883.860678 (-554630.945 kcal/mol)
- unadjusted DOS sol Free Energy = -883.860821 (-554631.034 kcal/mol)
- model DOS sol Free Energy = -883.860820 (-554631.034 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.133203 kcal/mol ( 83.586 kcal/mol)
- model vibrational DOS enthalpy correction = 0.134716 kcal/mol ( 84.536 kcal/mol)
- vibrational DOS Entropy = 0.000059 ( 37.035 cal/mol-k)
- model vibrational DOS Entropy = 0.000064 ( 39.967 cal/mol-k)
- original gas Energy = -883.869791 (-554636.663 kcal/mol)
- original gas Enthalpy = -883.731951 (-554550.167 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -883.732812 (-554550.708 kcal/mol, delta= -0.540)
- model DOS gas Enthalpy = -883.731299 (-554549.758 kcal/mol, delta= 0.409)
- original gas Entropy = 0.000185 ( 115.894 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000178 ( 111.784 cal/mol-k,delta= -4.110)
- model DOS gas Entropy = 0.000183 ( 114.716 cal/mol-k,delta= -1.178)
- original gas Free Energy = -883.787016 (-554584.721 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -883.785924 (-554584.036 kcal/mol, delta= 0.685)
- model DOS gas Free Energy = -883.785805 (-554583.961 kcal/mol, delta= 0.760)
- original sol Free Energy = -883.860678 (-554630.945 kcal/mol)
- unadjusted DOS sol Free Energy = -883.859587 (-554630.260 kcal/mol)
- model DOS sol Free Energy = -883.859467 (-554630.185 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.096
2 0.000 0.175
3 0.000 0.073
4 0.000 1.089
5 0.000 0.165
6 0.000 0.411
7 26.530 0.346
8 54.840 0.279
9 65.910 0.298
10 78.850 0.018
11 133.540 0.805
12 154.120 0.209
13 219.580 0.249
14 223.580 0.092
15 302.460 0.480
16 337.690 0.112
17 348.190 0.012
18 359.630 0.039
19 384.690 0.438
20 441.400 0.410
21 452.890 1.442
22 486.790 0.317
23 513.110 1.229
24 571.130 0.669
25 666.800 2.000
26 680.350 0.660
27 704.680 0.134
28 735.390 0.237
29 745.800 1.333
30 783.830 2.020
31 799.140 0.145
32 801.010 0.033
33 838.560 0.235
34 847.970 0.434
35 879.130 4.823
36 908.400 0.824
37 970.540 1.959
38 982.570 0.136
39 999.810 4.492
40 1033.600 17.552
41 1090.800 16.541
42 1203.920 3.467
43 1216.620 0.543
44 1301.670 201.403
45 1319.950 150.039
46 1360.720 5.291
47 1380.820 5.327
48 1408.100 25.769
49 1448.460 18.608
50 1502.350 6.067
51 1547.640 0.926
52 1580.770 18.769
53 1589.230 2.012
54 1603.550 38.370
55 1606.360 1.344
56 1685.060 33.939
57 3245.950 1.393
58 3266.380 1.977
59 3282.590 21.715
60 3329.420 0.028
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RJHXDPSAGCSDQH-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
13459 -50.597 -50.169 -51.396 27.568 -23.828 AB + C --> AC + B "[CH2]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2]c1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
3089 281.652 281.808 279.690 -119.937 159.753 AB + C --> AC + B "O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + O ^{-2}"
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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.