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 = c1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} property{nmr} are: 33525
Use id=% instead of esmiles to print other entries.
mformula = C6H6
iupac = benzene
PubChem = 241
PubChem LCSS = 241
cas = 71-43-2
kegg = C01407
synonyms = benzene; benzol; benzole; Cyclohexatriene; Pyrobenzole; Benzine; Phenyl hydride; Pyrobenzol; Benzen; Phene; Mineral naphtha; Coal naphtha; 71-43-2; Benzolene; Benzin; Bicarburet of hydrogen; [6]Annulene; Motor benzol; Carbon oil; Benzeen; Benzolo; Fenzen; Polystream; (6)Annulene; Benzol 90; Annulene; Benzinum; Benzolum; Benzol diluent; Benzene, pure; Rcra waste number U019; NCI-C55276; Benzeen [Dutch]; Benzen [Polish]; Fenzen [Czech]; Benzolo [Italian]; Benzine (Obs.); Benzin (Obs.); {[6]Annulene}; Caswell No. 077; CHEBI:16716; 1,3,5-cyclohexatriene; NSC 67315; CCRIS 70; UN 1114; HSDB 35; CHEMBL277500; UHOVQNZJYSORNB-UHFFFAOYSA-N; UNII-J64922108F; EINECS 200-753-7; UN1114; EPA Pesticide Chemical Code 008801; BNZ; Benzene (including benzene from gasoline); Benzene-UL-14C; AI3-00808; RNG; 2,5-cyclohexadien-1,4-ylene; 26181-88-4; Aromatic alkane; benzene-; 1hyz; 1swi; Benzene, ACS min; Benzene-U-14C; 2z9g; 4i7j; BENZENE, ACS; ACMC-209snd; Benzene + aniline combo; DSSTox_CID_135; WLN: RH; Epitope ID:116867; AC1L18SP; DSSTox_RID_79433; DSSTox_GSID_39242; ghl.PD_Mitscher_leg0.503; 48503_SUPELCO; 270709_ALDRICH; 32212_RIEDEL; 401765_ALDRICH; 676985_ALDRICH; 12540_FLUKA; 12553_FLUKA; HMDB01505; 3,4-DNH; Benzene, labeled with carbon-14; 1l83; 220l; 223l; 311855_SIGMA; 322644_SIGMA; 12553_SIAL; 32212_SIAL; ZINC967532; trans-N-Methylphenylcyclopropylamine; 154628_SIAL; 270709_SIAL; 319953_SIAL; 401765_SIAL; 676985_SIAL; ACT02832; NSC67315; Tox21_202487; 1,3-Cyclohexadiene-5,6-diylradical; ANW-41399; BDBM50167939; BM 613; MFCD00003009; NSC-67315; STL264205; AKOS008967253; LS-1605; MCULE-4899719484; RL04726; Benzene [UN1114] [Flammable liquid]; CAS-71-43-2; Benzene [UN1114] [Flammable liquid]; erythro-Phenyl-2-piperidyl-carbinol,(-); NCGC00090744-01; NCGC00090744-02; NCGC00163890-01; NCGC00163890-02; NCGC00260036-01; trans-N, N-Dimethylphenylcyclopropylamine; AJ-24530; AN-23800; AN-24993; Cc-34,(+/-); KB-47520; OR028055; SC-74481; ZB015460; AB1007259; B0020; Benzene, labeled with carbon-14 and tritium; FT-0080146; FT-0622636; FT-0622667; FT-0656867; FT-0657604; J64922108F; Q0038; Q0042; S0631; 3945-EP0930075A1; 3945-EP1441224A2; 3945-EP2269977A2; 3945-EP2269978A2; 3945-EP2269985A2; 3945-EP2269986A1; 3945-EP2269987A1; 3945-EP2269988A2; 3945-EP2269989A1; 3945-EP2269990A1; 3945-EP2269991A2; 3945-EP2269993A1; 3945-EP2269995A1; 3945-EP2270000A1; 3945-EP2270006A1; 3945-EP2270008A1; 3945-EP2270010A1; 3945-EP2270113A1; 3945-EP2270114A1; 3945-EP2272516A2; 3945-EP2272537A2; 3945-EP2272813A2; 3945-EP2272817A1; 3945-EP2272822A1; 3945-EP2272825A2; 3945-EP2272828A1; 3945-EP2272832A1; 3945-EP2272839A1; 3945-EP2272840A1; 3945-EP2272841A1; 3945-EP2272849A1; 3945-EP2272935A1; 3945-EP2272972A1; 3945-EP2272973A1; 3945-EP2275395A2; 3945-EP2275401A1; 3945-EP2275404A1; 3945-EP2275407A1; 3945-EP2275410A1; 3945-EP2275411A2; 3945-EP2275414A1; 3945-EP2275417A2; 3945-EP2275418A1; 3945-EP2275427A1; 3945-EP2275469A1; 3945-EP2277858A1; 3945-EP2277862A2; 3945-EP2277867A2; 3945-EP2277871A1; 3945-EP2277872A1; 3945-EP2277874A1; 3945-EP2277875A2; 3945-EP2277878A1; 3945-EP2277881A1; 3945-EP2279750A1; 3945-EP2280000A1; 3945-EP2280001A1; 3945-EP2280003A2; 3945-EP2280005A1; 3945-EP2280007A1; 3945-EP2280009A1; 3945-EP2280011A1; 3945-EP2281559A1; 3945-EP2281563A1; 3945-EP2281810A1; 3945-EP2281817A1; 3945-EP2281818A1; 3945-EP2281821A1; 3945-EP2282636A2; 3945-EP2284150A2; 3945-EP2284151A2; 3945-EP2284152A2; 3945-EP2284153A2; 3945-EP2284155A2; 3945-EP2284156A2; 3945-EP2284157A1; 3945-EP2284159A1; 3945-EP2284162A2; 3945-EP2284163A2; 3945-EP2284164A2; 3945-EP2284169A1; 3945-EP2284174A1; 3945-EP2284178A2; 3945-EP2284920A1; 3945-EP2286811A1; 3945-EP2286812A1; 3945-EP2287140A2; 3945-EP2287141A1; 3945-EP2287147A2; 3945-EP2287148A2; 3945-EP2287150A2; 3945-EP2287152A2; 3945-EP2287153A1; 3945-EP2287154A1; 3945-EP2287161A1; 3945-EP2287162A1; 3945-EP2287165A2; 3945-EP2287166A2; 3945-EP2287940A1; 3945-EP2289509A2; 3945-EP2289518A1; 3945-EP2289868A1; 3945-EP2289871A1; 3945-EP2289876A1; 3945-EP2289879A1; 3945-EP2289884A1; 3945-EP2289887A2; 3945-EP2289888A2; 3945-EP2289892A1; 3945-EP2289965A1; 3945-EP2292227A2; 3945-EP2292231A1; 3945-EP2292576A2; 3945-EP2292589A1; 3945-EP2292590A2; 3945-EP2292592A1; 3945-EP2292593A2; 3945-EP2292595A1; 3945-EP2292597A1; 3945-EP2292599A1; 3945-EP2292606A1; 3945-EP2292611A1; 3945-EP2292612A2; 3945-EP2292615A1; 3945-EP2292617A1; 3945-EP2292620A2; 3945-EP2292630A1; 3945-EP2295399A2; 3945-EP2295402A2; 3945-EP2295406A1; 3945-EP2295409A1; 3945-EP2295411A1; 3945-EP2295412A1; 3945-EP2295413A1; 3945-EP2295414A1; 3945-EP2295415A1; 3945-EP2295418A1; 3945-EP2295419A2; 3945-EP2295421A1; 3945-EP2295422A2; 3945-EP2295424A1; 3945-EP2295425A1; 3945-EP2295426A1; 3945-EP2295427A1; 3945-EP2295429A1; 3945-EP2295432A1; 3945-EP2295433A2; 3945-EP2295438A1; 3945-EP2295439A1; 3945-EP2295441A2; 3945-EP2295503A1; 3945-EP2298729A1; 3945-EP2298731A1; 3945-EP2298732A1; 3945-EP2298735A1; 3945-EP2298745A1; 3945-EP2298746A1; 3945-EP2298747A1; 3945-EP2298750A1; 3945-EP2298753A1; 3945-EP2298756A1; 3945-EP2298763A1; 3945-EP2298767A1; 3945-EP2298768A1; 3945-EP2298770A1; 3945-EP2298772A1; 3945-EP2298774A1; 3945-EP2298777A2; 3945-EP2298778A1; 3945-EP2298783A1; 3945-EP2298828A1; 3945-EP2300430A1; 3945-EP2301534A1; 3945-EP2301627A1; 3945-EP2301911A1; 3945-EP2301912A2; 3945-EP2301913A1; 3945-EP2301914A1; 3945-EP2301916A2; 3945-EP2301918A1; 3945-EP2301919A1; 3945-EP2301921A1; 3945-EP2301922A1; 3945-EP2301924A1; 3945-EP2301926A1; 3945-EP2301928A1; 3945-EP2301933A1; 3945-EP2301934A1; 3945-EP2301936A1; 3945-EP2301937A1; 3945-EP2302003A1; 3945-EP2305219A1; 3945-EP2305250A1; 3945-EP2305625A1; 3945-EP2305627A1; 3945-EP2305636A1; 3945-EP2305637A2; 3945-EP2305640A2; 3945-EP2305641A1; 3945-EP2305642A2; 3945-EP2305647A1; 3945-EP2305648A1; 3945-EP2305649A1; 3945-EP2305650A1; 3945-EP2305651A1; 3945-EP2305655A2; 3945-EP2305658A1; 3945-EP2305668A1; 3945-EP2305672A1; 3945-EP2305676A1; 3945-EP2305679A1; 3945-EP2305683A1; 3945-EP2305687A1; 3945-EP2305769A2; 3945-EP2305825A1; 3945-EP2308510A1; 3945-EP2308562A2; 3945-EP2308812A2; 3945-EP2308828A2; 3945-EP2308832A1; 3945-EP2308838A1; 3945-EP2308839A1; 3945-EP2308844A2; 3945-EP2308845A2; 3945-EP2308846A2; 3945-EP2308848A1; 3945-EP2308849A1; 3945-EP2308850A1; 3945-EP2308851A1; 3945-EP2308852A1; 3945-EP2308853A1; 3945-EP2308854A1; 3945-EP2308855A1; 3945-EP2308857A1; 3945-EP2308863A1; 3945-EP2308865A1; 3945-EP2308868A1; 3945-EP2308869A1; 3945-EP2308872A1; 3945-EP2308874A1; 3945-EP2308876A1; 3945-EP2308877A1; 3945-EP2308882A1; 3945-EP2308926A1; 3945-EP2309564A1; 3945-EP2309584A1; 3945-EP2311451A1; 3945-EP2311464A1; 3945-EP2311796A1; 3945-EP2311797A1; 3945-EP2311798A1; 3945-EP2311799A1; 3945-EP2311802A1; 3945-EP2311803A1; 3945-EP2311804A2; 3945-EP2311807A1; 3945-EP2311808A1; 3945-EP2311811A1; 3945-EP2311813A1; 3945-EP2311814A1; 3945-EP2311820A1; 3945-EP2311825A1; 3945-EP2311827A1; 3945-EP2311828A1; 3945-EP2311829A1; 3945-EP2311830A1; 3945-EP2311839A1; 3945-EP2311840A1; 3945-EP2311842A2; 3945-EP2314558A1; 3945-EP2314576A1; 3945-EP2314577A1; 3945-EP2314579A1; 3945-EP2314581A1; 3945-EP2314583A1; 3945-EP2314584A1; 3945-EP2314585A1; 3945-EP2314586A1; 3945-EP2314587A1; 3945-EP2314589A1; 3945-EP2314593A1; 3945-EP2315303A1; 3945-EP2315502A1; 3945-EP2316450A1; 3945-EP2316459A1; 3945-EP2316826A1; 3945-EP2316829A1; 3945-EP2316831A1; 3945-EP2316832A1; 3945-EP2316833A1; 3945-EP2316836A1; 3945-EP2316837A1; 3945-EP2371795A1; 3945-EP2371810A1; 3945-EP2371811A2; 3945-EP2371812A1; 3945-EP2371831A1; 3945-EP2372804A1; 3945-EP2374787A1; 3945-EP2374790A1; 3945-EP2377610A2; 3945-EP2377611A2; 3945-EP2377847A1; 3945-EP2377849A2; 3945-EP2378585A1; 3945-EP2379677A2; 3945-EP2380568A1; 3945-EP2380867A1; 3945-EP2380873A1; 3945-EP2380874A2; C01407; 77823-EP2272846A1; 77823-EP2277862A2; 77823-EP2277868A1; 77823-EP2277869A1; 77823-EP2277870A1; 77823-EP2287158A1; 77823-EP2292608A1; 77823-EP2292625A1; 77823-EP2295422A2; 77823-EP2295436A1; 77823-EP2298749A1; 77823-EP2298769A1; 77823-EP2300430A1; 77823-EP2305033A1; 77823-EP2308866A1; 77823-EP2379677A2; TRANSGENIC MODEL EVALUATION II (BENZENE); 142077-EP2270010A1; 142077-EP2292593A2; 300019X; InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6; T5329368; I01-19671; I14-114049; 1053658-43-7; 174973-66-1; 54682-86-9; 8030-30-6
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 = 33525
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-8-2-16:55:41 (download)
homo-restricted.cube-2016-8-2-16:55:41 (download)
mo_orbital_nwchemarrows.out-789000-2017-12-4-20:37:1 (download)
image_resset: api/image_reset/33525
Calculation performed by we19993
Numbers of cpus used for calculation = 1
Calculation walltime = 19456.300000 seconds (0 days 5 hours 24 minutes 16 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 33525
iupac = benzene
mformula = C6H6
inchi = InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchikey = UHOVQNZJYSORNB-UHFFFAOYSA-N
esmiles = c1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} property{nmr}
calculation_type = ovcn
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -232.324179 Hartrees
enthalpy correct.= 0.105712 Hartrees
entropy = 68.934 cal/mol-K
solvation energy = -1.126 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.074 kcal/mol
Honig cavity dispersion = 6.070 kcal/mol
ASA solvent accesible surface area = 242.796 Angstrom2
ASA solvent accesible volume = 224.135 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 C1 C2 1.39167
2 Stretch C1 C6 1.39156
3 Stretch C1 H12 1.08161
4 Stretch C2 C3 1.39173
5 Stretch C2 H7 1.08170
6 Stretch C3 C4 1.39169
7 Stretch C3 H8 1.08171
8 Stretch C4 C5 1.39163
9 Stretch C4 H9 1.08165
10 Stretch C5 C6 1.39155
11 Stretch C5 H10 1.08159
12 Stretch C6 H11 1.08157
13 Bend C2 C1 C6 120.00197
14 Bend C2 C1 H12 119.99758
15 Bend C6 C1 H12 120.00045
16 Bend C1 C2 C3 119.99488
17 Bend C1 C2 H7 120.00172
18 Bend C3 C2 H7 120.00340
19 Bend C2 C3 C4 119.99776
20 Bend C2 C3 H8 119.99995
21 Bend C4 C3 H8 120.00230
22 Bend C3 C4 C5 120.00022
23 Bend C3 C4 H9 119.99780
24 Bend C5 C4 H9 120.00198
25 Bend C4 C5 C6 120.00003
26 Bend C4 C5 H10 119.99654
27 Bend C6 C5 H10 120.00343
28 Bend C1 C6 C5 120.00514
29 Bend C1 C6 H11 119.99763
30 Bend C5 C6 H11 119.99723
31 Dihedral C1 C2 C3 C4 0.00038
32 Dihedral C1 C2 C3 H8 179.99996
33 Dihedral C1 C6 C5 C4 -0.00037
34 Dihedral C1 C6 C5 H10 -179.99993
35 Dihedral C2 C1 C6 C5 0.00037
36 Dihedral C2 C1 C6 H11 179.99995
37 Dihedral C2 C3 C4 C5 -0.00039
38 Dihedral C2 C3 C4 H9 179.99994
39 Dihedral C3 C2 C1 C6 -0.00037
40 Dihedral C3 C2 C1 H12 179.99995
41 Dihedral C3 C4 C5 C6 0.00038
42 Dihedral C3 C4 C5 H10 179.99994
43 Dihedral C4 C3 C2 H7 179.99994
44 Dihedral C4 C5 C6 H11 -179.99996
45 Dihedral C5 C4 C3 H8 -179.99997
46 Dihedral C5 C6 C1 H12 -179.99995
47 Dihedral C6 C1 C2 H7 -179.99993
48 Dihedral C6 C5 C4 H9 -179.99995
49 Dihedral H7 C2 C1 H12 0.00039
50 Dihedral H7 C2 C3 H8 -0.00048
51 Dihedral H8 C3 C4 H9 0.00036
52 Dihedral H9 C4 C5 H10 -0.00039
53 Dihedral H10 C5 C6 H11 0.00048
54 Dihedral H11 C6 C1 H12 -0.00036
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 33525
iupac = benzene
mformula = C6H6
InChI = InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
smiles = c1ccccc1
esmiles = c1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} property{nmr}
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
---------- 13.84 eV
----------
-- -- -- -
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-- -- -- -
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-- -- -- -
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- - - - --
----------
6 - - - -
7 - - - -
---- ----
--- -- ---
---- ----
--- -- ---
---- ---- LUMO= -0.69 eV
HOMO= -7.33 eV ++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++ ++++
++++ ++++
-23.61 eV ++++++++++
spin eig occ ---------------------------- restricted -23.61 2.00 restricted -20.61 2.00 restricted -20.61 2.00 restricted -16.67 2.00 restricted -16.67 2.00 restricted -14.50 2.00 restricted -12.71 2.00 restricted -12.48 2.00 restricted -11.72 2.00 restricted -11.71 2.00 restricted -10.45 2.00 restricted -9.61 2.00 restricted -9.61 2.00 restricted -7.33 2.00 restricted -7.33 2.00 restricted -0.69 0.00 restricted -0.69 0.00 restricted -0.17 0.00 restricted 0.34 0.00 restricted 0.34 0.00 restricted 0.96 0.00 restricted 0.96 0.00 restricted 1.43 0.00 restricted 1.53 0.00 restricted 1.85 0.00 restricted 2.29 0.00 restricted 2.29 0.00 restricted 2.77 0.00 restricted 3.08 0.00 restricted 3.27 0.00 restricted 3.29 0.00 restricted 3.29 0.00 restricted 3.30 0.00 restricted 3.30 0.00 restricted 3.61 0.00 restricted 3.61 0.00 restricted 3.74 0.00 restricted 3.74 0.00 restricted 4.27 0.00 restricted 4.27 0.00 restricted 4.79 0.00 restricted 5.38 0.00 restricted 5.48 0.00 restricted 5.49 0.00 restricted 5.71 0.00 restricted 5.71 0.00 restricted 6.23 0.00 restricted 7.31 0.00 restricted 7.53 0.00 restricted 7.53 0.00 restricted 7.83 0.00 restricted 7.83 0.00 restricted 8.13 0.00 restricted 9.52 0.00 restricted 9.52 0.00 restricted 9.52 0.00 restricted 9.53 0.00 restricted 10.26 0.00 restricted 11.73 0.00 restricted 11.84 0.00 restricted 11.85 0.00 restricted 11.85 0.00 restricted 12.42 0.00 restricted 13.84 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 36 Total number of negative frequencies = 0 Number of lowest frequencies = 2 (frequency threshold = 500 ) Exact dos norm = 30.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 29.99 2.00 30.00 50.00 30.00 2.00 30.00 100.00 30.00 2.00 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 = 62.998 kcal/mol ( 0.100394) vibrational contribution to enthalpy correction = 63.967 kcal/mol ( 0.101937) vibrational contribution to Entropy = 4.345 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 = 0.101938 kcal/mol ( 63.967 kcal/mol)
- model vibrational DOS enthalpy correction = 0.101950 kcal/mol ( 63.975 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.348 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.357 cal/mol-k)
- original gas Energy = -232.324179 (-145785.622 kcal/mol)
- original gas Enthalpy = -232.218467 (-145719.287 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -232.218466 (-145719.286 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -232.218454 (-145719.279 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000110 ( 68.934 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000110 ( 68.937 cal/mol-k,delta= 0.003)
- model DOS gas Entropy = 0.000110 ( 68.946 cal/mol-k,delta= 0.012)
- original gas Free Energy = -232.251220 (-145739.840 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -232.251220 (-145739.840 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -232.251212 (-145739.835 kcal/mol, delta= 0.005)
- original sol Free Energy = -232.253014 (-145740.966 kcal/mol)
- unadjusted DOS sol Free Energy = -232.253015 (-145740.966 kcal/mol)
- model DOS sol Free Energy = -232.253007 (-145740.961 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.101959 kcal/mol ( 63.980 kcal/mol)
- model vibrational DOS enthalpy correction = 0.101959 kcal/mol ( 63.980 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.427 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.427 cal/mol-k)
- original gas Energy = -232.324179 (-145785.622 kcal/mol)
- original gas Enthalpy = -232.218467 (-145719.287 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -232.218446 (-145719.274 kcal/mol, delta= 0.013)
- model DOS gas Enthalpy = -232.218446 (-145719.274 kcal/mol, delta= 0.013)
- original gas Entropy = 0.000110 ( 68.934 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000110 ( 69.016 cal/mol-k,delta= 0.082)
- model DOS gas Entropy = 0.000110 ( 69.016 cal/mol-k,delta= 0.082)
- original gas Free Energy = -232.251220 (-145739.840 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -232.251238 (-145739.851 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -232.251238 (-145739.851 kcal/mol, delta= -0.011)
- original sol Free Energy = -232.253014 (-145740.966 kcal/mol)
- unadjusted DOS sol Free Energy = -232.253032 (-145740.977 kcal/mol)
- model DOS sol Free Energy = -232.253032 (-145740.977 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.102023 kcal/mol ( 64.021 kcal/mol)
- model vibrational DOS enthalpy correction = 0.102023 kcal/mol ( 64.021 kcal/mol)
- vibrational DOS Entropy = 0.000007 ( 4.690 cal/mol-k)
- model vibrational DOS Entropy = 0.000007 ( 4.690 cal/mol-k)
- original gas Energy = -232.324179 (-145785.622 kcal/mol)
- original gas Enthalpy = -232.218467 (-145719.287 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -232.218381 (-145719.233 kcal/mol, delta= 0.054)
- model DOS gas Enthalpy = -232.218381 (-145719.233 kcal/mol, delta= 0.054)
- original gas Entropy = 0.000110 ( 68.934 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000110 ( 69.280 cal/mol-k,delta= 0.346)
- model DOS gas Entropy = 0.000110 ( 69.280 cal/mol-k,delta= 0.346)
- original gas Free Energy = -232.251220 (-145739.840 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -232.251298 (-145739.889 kcal/mol, delta= -0.049)
- model DOS gas Free Energy = -232.251298 (-145739.889 kcal/mol, delta= -0.049)
- original sol Free Energy = -232.253014 (-145740.966 kcal/mol)
- unadjusted DOS sol Free Energy = -232.253093 (-145741.015 kcal/mol)
- model DOS sol Free Energy = -232.253093 (-145741.015 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 9.267
2 -0.000 0.020
3 -0.000 0.035
4 -0.000 4.324
5 0.000 1.444
6 0.000 0.011
7 414.950 0.001
8 415.190 0.001
9 628.440 0.002
10 632.890 0.001
11 691.470 231.174
12 717.760 0.000
13 862.930 0.000
14 863.150 0.000
15 984.400 0.000
16 984.480 0.000
17 1004.280 0.001
18 1007.970 0.000
19 1034.170 2.661
20 1078.510 1.032
21 1081.690 2.574
22 1177.750 0.279
23 1199.080 0.000
24 1199.950 0.000
25 1337.960 0.106
26 1392.910 0.012
27 1509.170 20.377
28 1523.480 76.893
29 1634.030 0.015
30 1635.030 0.007
31 3155.110 0.204
32 3164.900 0.000
33 3165.450 0.001
34 3183.380 0.001
35 3202.860 6.527
36 3205.570 3.030
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = UHOVQNZJYSORNB-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20453 -3.851 -5.572 -17.252 -0.319 -17.572 AB + CD --> AD + BC "c1ccccc1 + CBr --> Cc1ccccc1 + Br"
20173 26.894 28.798 38.712 2.923 41.635 AB + CD --> CABD "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
20172 26.894 28.798 38.712 2.923 41.635 AB + CD --> CABD "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
19808 21.123 16.593 17.923 6.073 23.997 AB + CD --> AD + BC "c1ccccc1 + F --> Fc1ccccc1 + [H][H]"
18265 -3.851 -5.571 -17.251 -0.259 -17.510 AB + CD --> AD + BC "c1ccccc1 + CBr --> Cc1ccccc1 + Br"
17292 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
17291 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
17180 10.534 10.629 19.122 -2.745 16.377 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl/C=C/C=C/C=C/Cl"
17028 -9.249 -7.804 -10.097 0.000 -10.097 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> c1ccccc1 theory{pspw4} + S[S-] theory{pspw4}"
17025 -9.127 -7.405 -8.714 10.289 1.575 AB + CD --> AD + BC "Sc1ccccc1 + [SH-] --> c1ccccc1 + S[S-]"
16994 161.548 152.229 142.265 1.452 143.717 AB + CD --> AD + BC "C1=CC=CC=C1 --> C1=C2C=CC2=C1 + [H][H]"
16983 24.284 26.913 37.831 0.000 37.831 AB + CD --> CABD "c1ccccc1 theory{pspw4} + F theory{pspw4} --> FC1C=CC=CC1 theory{pspw4}"
16982 24.284 26.913 37.831 0.000 37.831 AB + CD --> CABD "c1ccccc1 theory{pspw4} + F theory{pspw4} --> FC1C=CC=CC1 theory{pspw4}"
16981 24.235 26.690 37.554 0.000 37.554 AB + CD --> CABD "c1ccccc1 theory{pspw} + F theory{pspw} --> FC1C=CC=CC1 theory{pspw}"
16980 24.235 26.690 37.554 0.000 37.554 AB + CD --> CABD "c1ccccc1 theory{pspw} + F theory{pspw} --> FC1C=CC=CC1 theory{pspw}"
16979 23.175 25.107 35.057 3.552 38.609 AB + CD --> CABD "c1ccccc1 xc{pbe0} + F xc{pbe0} --> FC1C=CC=CC1 xc{pbe0}"
16978 23.175 25.107 35.057 3.552 38.609 AB + CD --> CABD "c1ccccc1 xc{pbe0} + F xc{pbe0} --> FC1C=CC=CC1 xc{pbe0}"
16977 23.659 25.660 35.733 3.651 39.384 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + F xc{m06-2x} --> FC1C=CC=CC1 xc{m06-2x}"
16976 23.659 25.660 35.733 3.651 39.384 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + F xc{m06-2x} --> FC1C=CC=CC1 xc{m06-2x}"
16975 26.894 28.798 38.712 2.963 41.674 AB + CD --> CABD "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
16974 26.894 28.798 38.712 2.963 41.674 AB + CD --> CABD "c1ccccc1 xc{b3lyp} + F xc{b3lyp} --> FC1C=CC=CC1 xc{b3lyp}"
16973 24.581 26.251 36.065 3.062 39.126 AB + CD --> CABD "c1ccccc1 xc{pbe} + F xc{pbe} --> FC1C=CC=CC1 xc{pbe}"
16972 24.581 26.251 36.065 3.062 39.126 AB + CD --> CABD "c1ccccc1 xc{pbe} + F xc{pbe} --> FC1C=CC=CC1 xc{pbe}"
16871 -4.501 -5.547 -1.700 0.000 -1.700 AB + CD --> AD + BC "ClCc1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(Cc1ccccc1)cc2 theory{pspw4} + Cl theory{pspw4}"
16853 -24.128 -24.720 -23.097 0.000 -23.097 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + O=N(=O)O theory{pspw4} --> O=N(=O)c1ccccc1 theory{pspw4} + O theory{pspw4}"
16778 -6.770 -8.097 -5.610 0.000 -5.610 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16773 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16772 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16771 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16770 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16766 16.485 10.382 12.010 0.000 12.010 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
16765 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
16764 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
16758 12.233 12.467 20.910 -2.906 18.003 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl/C=C/C=C\C=C\Cl"
14416 -3.916 -5.209 -1.528 0.000 -1.528 AB + CD --> AD + BC "ClCc1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(Cc1ccccc1)cc2 theory{pspw} + Cl theory{pspw}"
13456 -4.501 -5.528 -1.681 0.000 -1.681 AB + CD --> AD + BC "ClCc1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(Cc1ccccc1)cc2 theory{pspw4} + Cl theory{pspw4}"
12965 -3.538 -4.760 -2.602 -0.689 -3.291 AB + CD --> AD + BC "ClCc1ccccc1 + c1ccccc1 --> c2ccc(Cc1ccccc1)cc2 + Cl"
12934 5.949 7.970 18.501 -3.533 14.968 AB + CD --> CABD "c1ccccc1 + ClBr --> ClC1C=CC=CC1Br"
12933 5.949 7.970 18.501 -3.533 14.968 AB + CD --> CABD "c1ccccc1 + ClBr --> ClC1C=CC=CC1Br"
12766 -13.046 -8.277 -11.646 -0.414 -12.060 AB + CD --> AD + BC "c2ccc(c1ccccc1)cc2 + [H][H] --> c1ccccc1 + c1ccccc1"
9606 29.315 31.194 42.143 1.710 43.853 AB + CD --> CABD "benzene + water --> O[CH]1=CC=CC=[CH2]1"
9605 29.315 31.194 42.143 1.710 43.853 AB + CD --> CABD "benzene + water --> O[CH]1=CC=CC=[CH2]1"
9484 -4.075 -3.438 5.893 39.978 45.870 A + B --> AB "c1ccccc1 + [OH-] --> OC1C=CC=C[CH-]1"
9442 -408.728 -400.464 -392.535 0.000 -392.535 A + B --> AB "c1cc[c-]cc1- theory{pspw4} + [H+] theory{pspw4} --> benzene theory{pspw4}"
9441 -407.647 -399.331 -391.481 327.758 -63.723 A + B --> AB "c1cc[c-]cc1- xc{m06-2x} + [H+] xc{m06-2x} --> benzene xc{m06-2x}"
9440 -409.357 -401.217 -393.401 326.508 -66.893 A + B --> AB "c1cc[c-]cc1- xc{b3lyp} + [H+] xc{b3lyp} --> benzene xc{b3lyp}"
9439 -410.167 -402.075 -394.261 327.448 -66.813 A + B --> AB "c1cc[c-]cc1- xc{pbe0} + [H+] xc{pbe0} --> benzene xc{pbe0}"
9438 -405.726 -397.701 -389.846 325.589 -64.257 A + B --> AB "c1cc[c-]cc1- xc{pbe} + [H+] xc{pbe} --> benzene xc{pbe}"
9432 -387.413 -381.972 -385.707 0.000 -385.707 AB + C --> AC + B "OC1C=CC=C[CH-]1 theory{pspw4} + [H+] theory{pspw4} --> c1ccccc1 theory{pspw4} + O theory{pspw4}"
9431 -387.353 -381.588 -385.117 309.711 -75.406 AB + C --> AC + B "OC1C=CC=C[CH-]1 xc{m06-2x} + [H+] xc{m06-2x} --> c1ccccc1 xc{m06-2x} + O xc{m06-2x}"
9430 -389.256 -383.143 -386.381 309.480 -76.901 AB + C --> AC + B "OC1C=CC=C[CH-]1 xc{pbe0} + [H+] xc{pbe0} --> c1ccccc1 xc{pbe0} + O xc{pbe0}"
9429 -383.519 -377.379 -380.428 308.938 -71.490 AB + C --> AC + B "OC1C=CC=C[CH-]1 xc{pbe} + [H+] xc{pbe} --> c1ccccc1 xc{pbe} + O xc{pbe}"
9379 -392.983 -386.765 -389.921 309.068 -80.853 AB + C --> AC + B "OC1C=CC=C[CH-]1 + [H+] --> c1ccccc1 + O"
7037 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7036 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7035 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7034 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7033 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7032 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7031 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7030 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7029 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7028 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7027 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7026 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
6978 18.846 11.248 14.645 0.653 15.298 AB + CD --> AD + BC "c1ccccc1 + c1ccccc1 --> c2ccc(c1ccccc1)cc2 theory + [H][H] theory{pspw4}"
4947 9.606 2.624 7.591 0.000 7.591 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(c1ccccc1)cc2 theory{pspw4} + [H][H] theory{pspw4}"
4934 9.624 2.468 7.422 0.000 7.422 AB + CD --> AD + BC "c1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(c1ccccc1)cc2 theory{pspw} + [H][H] theory{pspw}"
4912 16.485 10.363 11.991 0.000 11.991 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
4293 -24.055 -24.629 -22.982 0.000 -22.982 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + O=N(=O)O theory{pspw4} --> O=N(=O)c1ccccc1 theory{pspw4} + O theory{pspw4}"
4276 -20.166 -15.778 -18.209 -3.258 -21.468 ABC + DE --> DBE + AC "phenol + hydrogen gas --> benzene + water"
4275 -20.166 -15.778 -18.209 -3.258 -21.468 ABC + DE --> DBE + AC "phenol + hydrogen gas --> benzene + water"
3750 13.046 8.277 11.646 0.414 12.060 AB + CD --> AD + BC "c1ccccc1 + c1ccccc1 --> c2ccc(c1ccccc1)cc2 + [H][H]"
3223 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
3043 -17.776 -15.537 -3.750 -0.665 -4.415 AB + CD --> CABD "c1ccccc1 + OCl --> C=1[C]([C](C=CC=1)([H])Cl)([H])O"
2803 -5.643 -7.292 -18.199 6.881 -11.317 CABD --> AB + CD "benzoic acid --> benzene + carbon dioxide"
2802 -5.643 -7.292 -18.199 6.881 -11.317 CABD --> AB + CD "benzoic acid --> benzene + carbon dioxide"
2665 21.123 16.593 17.923 6.113 24.037 AB + CD --> AD + BC "c1ccccc1 + F --> Fc1ccccc1 + [H][H]"
2613 17.153 13.177 15.239 0.192 15.431 AB + CD --> AD + BC "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
2590 -5.721 -7.113 -5.944 -1.440 -7.385 AB + CD --> AD + BC "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
2369 15.511 18.317 28.571 0.465 29.037 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + Cl xc{m06-2x} --> ClC1C=CC=CC1 xc{m06-2x}"
2327 16.488 10.245 11.817 0.000 11.817 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
2286 -6.770 -8.078 -5.590 0.000 -5.590 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
2282 27.118 29.162 40.241 3.382 43.623 AB + CD --> CABD "c1ccccc1 + O --> O[C@@H]1C=CC=CC1"
2242 17.419 20.102 30.070 0.227 30.297 AB + CD --> CABD "c1ccccc1 xc{pbe} + Cl xc{pbe} --> ClC1C=CC=CC1 xc{pbe}"
2239 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
2224 21.924 24.879 34.943 -0.020 34.923 AB + CD --> CABD "c1ccccc1 + Cl --> ClC1C=CC=CC1"
2117 -26.832 -27.207 -26.403 -7.452 -33.855 AB + CD --> AD + BC "c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccccc1 + O"
1961 -6.121 -7.669 -6.584 -1.082 -7.666 AB + CD --> AD + BC "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
1674 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1673 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1672 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1671 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1612 -5.643 -7.292 -18.198 6.881 -11.317 CABD --> AB + CD "benzoic acid --> benzene + carbon dioxide"
1585 -6.121 -7.669 -6.584 -1.082 -7.666 AB + CD --> AD + BC "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
1571 17.434 12.921 15.621 0.592 16.213 AB + CD --> AD + BC "c1ccccc1 + N --> Nc1ccccc1 + [H][H]"
1570 17.153 13.177 15.239 0.192 15.431 AB + CD --> AD + BC "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
1569 -5.721 -7.113 -5.944 -1.440 -7.385 AB + CD --> AD + BC "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
1513 15.511 18.317 28.571 0.465 29.037 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + Cl xc{m06-2x} --> ClC1C=CC=CC1 xc{m06-2x}"
1512 17.419 20.102 30.070 0.227 30.297 AB + CD --> CABD "c1ccccc1 xc{pbe} + Cl xc{pbe} --> ClC1C=CC=CC1 xc{pbe}"
1505 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
1504 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
1311 27.118 29.162 40.241 3.382 43.623 AB + CD --> CABD "c1ccccc1 + O --> O[C@@H]1C=CC=CC1"
1241 134.458 129.515 133.088 -190.491 -57.403 AB + C --> AC + B "c1ccccc1 + O=[N+]=O --> O=N(=O)c1ccccc1 + [H+]"
1142 16.488 10.245 11.817 0.000 11.817 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
1056 -426.097 -420.887 -421.859 178.182 -46.477 AB + C --> AC + B "chlorobenzene + 2 SHE + proton --> benzene + chloride"
716 -12.697 -11.345 -0.226 -2.031 -2.258 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> ClC1C=CC=CC1Cl xc{m06-2x}"
702 -3.380 -2.086 8.727 -2.346 6.381 AB + CD --> CABD "c1ccccc1 + ClCl --> ClC1C=CC=CC1Cl"
534 -9.606 -2.624 -7.591 0.000 -7.591 AB + CD --> AD + BC "c2ccc(c1ccccc1)cc2 theory{pspw4} + [H][H] theory{pspw4} --> c1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4}"
483 15.928 14.190 12.447 0.000 12.447 AB + C --> AC + B "c1ccccc1 theory{pspw4} + [OH-] ^{-1} theory{pspw4} --> c1[c]cccc1 ^{-1} theory{pspw4} + O theory{pspw4}"
482 -79.222 -76.933 -64.835 0.000 -64.835 AB + CD --> CABD "c1ccccc1 theory{pspw4} + FF theory{pspw4} --> FC1C=CC=CC1F theory{pspw4}"
481 -69.828 -68.336 -57.355 0.000 -57.355 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + FF theory{pspw4} --> FC=CC=CC=CF theory{pspw4}"
480 -73.043 -72.230 -63.745 -4.342 -68.087 AB + CD --> AD + BC "c1ccccc1 + FF --> FC=CC=CC=CF"
479 -83.547 -81.479 -69.702 -4.295 -73.996 AB + CD --> CABD "c1ccccc1 + FF --> FC1C=CC=CC1F"
413 -17.776 -15.537 -3.750 -0.665 -4.415 AB + CD --> CABD "c1ccccc1 + OCl --> C=1[C]([C](C=CC=1)([H])Cl)([H])O"
378 9.606 2.624 7.591 0.000 7.591 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(c1ccccc1)cc2 theory{pspw4} + [H][H] theory{pspw4}"
377 -79.329 -76.943 -64.738 0.000 -64.738 AB + CD --> CABD "c1ccccc1 theory{pspw} + FF theory{pspw} --> FC1C=CC=CC1F theory{pspw}"
286 -5.721 -7.114 -5.945 -1.440 -7.386 ABC + DE --> DBE + AC "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
285 -6.770 -8.078 -5.590 0.000 -5.590 ABC + DE --> DBE + AC "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
284 -6.121 -7.669 -6.584 -1.073 -7.657 ABC + DE --> DBE + AC "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
283 -24.055 -24.629 -22.982 0.000 -22.982 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + O=N(=O)O theory{pspw4} --> O=N(=O)c1ccccc1 theory{pspw4} + O theory{pspw4}"
282 -26.833 -27.202 -26.396 -7.391 -33.787 AB + CD --> AD + BC "c1ccccc1 + O=N(=O)O --> O=N(=O)c1ccccc1 + O"
281 -26.038 -27.960 -27.123 -2.602 -29.726 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Clc1ccccc1 + Cl"
264 17.436 12.926 15.626 0.562 16.188 AB + CD --> AD + BC "c1ccccc1 + N --> Nc1ccccc1 + [H][H]"
243 17.153 13.177 15.239 0.192 15.431 ABC + DE --> DBE + AC "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
98 21.924 24.880 34.944 -0.020 34.924 AB + CD --> CABD "c1ccccc1 + Cl --> ClC1C=CC=CC1"
19 13.046 8.277 11.646 0.414 12.060 AB + CD --> AD + BC "c1ccccc1 + c1ccccc1 --> c2ccc(c1ccccc1)cc2 + [H][H]"
18 9.624 2.468 7.422 0.000 7.422 AB + CD --> AD + BC "c1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(c1ccccc1)cc2 theory{pspw} + [H][H] theory{pspw}"
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.