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The id(s) for emsiles = Oc1ccccc1 theory{dft} xc{pbe0} basis{6-31G*} solvation_type{COSMO} ^{0} are: 43045
Use id=% instead of esmiles to print other entries.
mformula = C6H6O1
iupac = phenol
PubChem = 996
PubChem LCSS = 996
cas = 108-95-2
kegg = C15584 D00033
synonyms = phenol; carbolic acid; Hydroxybenzene; 108-95-2; Phenic acid; Phenylic acid; Oxybenzene; Benzenol; Phenyl hydrate; Monophenol; Phenyl hydroxide; Phenylic alcohol; Phenyl alcohol; Monohydroxybenzene; Paoscle; Izal; Phenol alcohol; PhOH; Phenol, liquefied; Phenole; Acide carbolique; Fenolo; Carbolsaure; Fenosmolin; Fenosmoline; Phenosmolin; Fenol; Liquid phenol; Carbolic oil; TEA polyphenol; Phenol, pure; Phenol homopolymer; Fenolo [Italian]; Phenole [German]; Benzene, hydroxy-; Rcra waste number U188; Campho-Phenique Gel; Phenic; Carbolsaure [German]; Campho-Phenique Liquid; NCI-C50124; Phenol, molten; Baker's P & S liquid & Ointment; Fenol [Dutch, Polish]; Baker's P and S Liquid and Ointment; Monohydroxy benzene; Un 2812 (solution); UN 2312 (molten); Acide carbolique [French]; UN 1671 (solid); Phenol [JAN]; Caswell No. 649; NSC 36808; Campho-Phenique Cold Sore Gel; Phenic alcohol; Liquefied phenol; Synthetic phenol; Phenol, liquid; Phenol, solid; RCRA waste no. U188; Baker's p and s; UNII-339NCG44TV; UN1671; UN2312; UN2821; CCRIS 504; FEMA No. 3223; HSDB 113; AI3-01814; EINECS 203-632-7; EPA Pesticide Chemical Code 064001; CHEMBL14060; CHEBI:15882; Phenol (or solutions with 5% or more phenol); ISWSIDIOOBJBQZ-UHFFFAOYSA-N; MFCD00002143; Hydroxybenzene solution; Phenol, solid [UN1671] [Poison]; Phenol, molten [UN2312] [Poison]; NCGC00091454-04; Phenol solutions [UN2821] [Poison]; DSSTox_CID_1124; PHENOL, ULTRA PURE; Phenol, >=99.0%; DSSTox_RID_75955; DSSTox_GSID_21124; 27073-41-2; IPH; Phenol, sulfurated; 84650-60-2; CAS-108-95-2; (14C)Phenol; Phenol [USP:JAN]; benzenod; hydroxybenzend; phenylalcohol; C6H6O; Benzophenol; Carbolsaeure; Karbolsaeure; Phenolcrude; Phylorinol; acide phenique; Hydroxy-benzene; Phenol solution; Phenol liquid; Phenol molten; Aseptil rojo; Cepastat Cherry; monophenyl ether; Phenol solutions; Phenol synthetic; Phenolated water; Throat Relief; Pandy's reagent; Castellani Paint; Liquified Phenol; Liver Supplement; Oral Relief; Sore Throat; Carbolicum acidum; Cepastat lozenges; Phenol,industrial; Phenol, labeled with carbon-14; Phenol (liquid); Phenol, synthetic; Phenol, ultrapure; Sore Throat Spray; Equate Sore Throat; Leader Sore Throat; Pain A Lay; Sore Throat Cherry; EINECS 262-972-4; Liquefied phenol BP; Paoscle (TN); Sore Throat Menthol; Sunmark Sore Throat; Topcare Sore Throat; Carbolic acid liquid; Phenol polymer-bound; Phenol (TN); Phenol 6%; Rx Act Sore Throat; Phenol, ACS reagent; Carbolic acid, liquid; Phenol, polymer-bound; PHENOL REAGENT; Dg Health Sore Throat; PHENOL REAGE NT; Sore Throat Readyincase; 1ai7; 1li2; 4i7l; Good Sense Sore Throat; Liquefied phenol (TN); PHENOL, ACS; Smart Sense Sore Throat; AC1L1AHZ; Castellani Paint 1.5%; Phenol (JP17/USP); Phenol, detached crystals; Sore Throat Spray Cherry; Phenol, >=99%; WLN: QR; ACMC-1CE2K; PHENOL- D6; Sore Throat Relief Cherry; Liquefied phenol (JP17); bmse000290; bmse010026; Fenol(DUTCH, POLISH); Sore Throat Relief Menthol; EQUALINE SORE THROAT; CARE ONE SORE THROAT; PHENOL, 80% in ethanol; Phenol, LR, >=99%; PHENYL, 2-HYDROXY-; PHENYL, 4-HYDROXY-; MLS001065591; Phenol, for molecular biology; BIDD:ER0293; CEPASTAT EXTRA STRENGTH; Phenol for disinfection (TN); Phenol, natural, 97%, FG; CHLORASEPTIC SORE THROAT; Phenol, 90% aqueous solution; 339NCG44TV; AC1Q791G; Chloraseptic Sore Throat Cherry; Chloraseptic Sore Throat Citrus; phenylic acid, phenyl hydroxide; Cuticura pain relieving ointment; Chloraseptic Sore Throat Menthol; DTXSID5021124; Phenol, AR, >=99.5%; BDBM26187; CTK0H5673; HMDB00228; Phenol for disinfection (JP17); Phenolated water for disinfection; Sore Throat Relief Cherry Flavor; 3f39; MolPort-000-871-946; HEALTHY ACCENTS SORE THROAT; LTBB002354; 139-02-6 (hydrochloride salt); MODIFIED POLYPHENYLENE ETHER; NSC36808; ZINC5133329; Tox21_113463; Tox21_201639; Tox21_300042; ANW-15995; CS0062; DNC010455; LS-476; MFCD03703209; NSC-36808; ZINC05133329; Phenol, solid [UN1671] [Poison]; AKOS000119025; Eos Medicated Pain Relieving Lip Balm; Phenol, molten [UN2312] [Poison]; Sterile Diluent for Allergenic Extract; Tox21_113463_1; DB03255; MCULE-9943948107; NA 2821; Phenol solutions [UN2821] [Poison]; Phenol, BioXtra, >=99.5% (GC); Phenol, SAJ first grade, >=98.0%; RL00383; RTR-002010; UN 1671; UN 2312; UN 2821; Phenol, BP grade 80% aqueous solution; NCGC00091454-01; NCGC00091454-02; NCGC00091454-03; NCGC00091454-05; NCGC00091454-06; NCGC00091454-07; NCGC00254019-01; NCGC00259188-01; Phenol, detached crystals, 99% 100g; Phenol, JIS special grade, >=99.0%; 61788-41-8; 63496-48-0; 65996-83-0; 68071-29-4; 73607-76-8; AJ-53232; AK113559; AM802906; AN-22534; BP-30160; GOOD NEIGHBOR PHARMACY SORE THROAT; KB-59534; OR034257; OR192502; OR214349; OR214350; OR241808; OR251051; OR277357; OR285554; SC-26791; SMR000568492; Phenol, PESTANAL(R), analytical standard; AB1002201; LS-105199; 582-EP2269975A2; 582-EP2269977A2; 582-EP2269997A2; 582-EP2270003A1; 582-EP2270101A1; 582-EP2270113A1; 582-EP2272813A2; 582-EP2272817A1; 582-EP2272822A1; 582-EP2272849A1; 582-EP2272935A1; 582-EP2272972A1; 582-EP2272973A1; 582-EP2274983A1; 582-EP2275105A1; 582-EP2275395A2; 582-EP2275403A1; 582-EP2275404A1; 582-EP2275411A2; 582-EP2275415A2; 582-EP2275420A1; 582-EP2277565A2; 582-EP2277566A2; 582-EP2277567A1; 582-EP2277568A2; 582-EP2277569A2; 582-EP2277570A2; 582-EP2277867A2; 582-EP2277872A1; 582-EP2277879A1; 582-EP2277881A1; 582-EP2279750A1; 582-EP2280001A1; 582-EP2280003A2; 582-EP2280004A1; 582-EP2280006A1; 582-EP2280010A2; 582-EP2280012A2; 582-EP2280020A1; 582-EP2280021A1; 582-EP2281817A1; 582-EP2281819A1; 582-EP2284146A2; 582-EP2284147A2; 582-EP2284148A1; 582-EP2284157A1; 582-EP2284160A1; 582-EP2284165A1; 582-EP2284169A1; 582-EP2284178A2; 582-EP2286811A1; 582-EP2286812A1; 582-EP2287158A1; 582-EP2287161A1; 582-EP2287162A1; 582-EP2287165A2; 582-EP2287166A2; 582-EP2287167A1; 582-EP2289509A2; 582-EP2289868A1; 582-EP2289879A1; 582-EP2289883A1; 582-EP2289891A2; 582-EP2289892A1; 582-EP2289896A1; 582-EP2289965A1; 582-EP2292280A1; 582-EP2292597A1; 582-EP2292608A1; 582-EP2292620A2; 582-EP2295399A2; 582-EP2295411A1; 582-EP2295424A1; 582-EP2295426A1; 582-EP2295427A1; 582-EP2295428A2; 582-EP2295429A1; 582-EP2295434A2; 582-EP2295437A1; 582-EP2295438A1; 582-EP2298734A2; 582-EP2298742A1; 582-EP2298744A2; 582-EP2298750A1; 582-EP2298753A1; 582-EP2298758A1; 582-EP2298759A1; 582-EP2298775A1; 582-EP2298776A1; 582-EP2298778A1; 582-EP2301536A1; 582-EP2301538A1; 582-EP2301919A1; 582-EP2301924A1; 582-EP2301926A1; 582-EP2301929A1; 582-EP2301935A1; 582-EP2301937A1; 582-EP2301983A1; 582-EP2302015A1; 582-EP2305033A1; 582-EP2305243A1; 582-EP2305625A1; 582-EP2305627A1; 582-EP2305633A1; 582-EP2305640A2; 582-EP2305648A1; 582-EP2305649A1; 582-EP2305662A1; 582-EP2305664A1; 582-EP2305668A1; 582-EP2305673A1; 582-EP2305674A1; 582-EP2305679A1; 582-EP2305684A1; 582-EP2305685A1; 582-EP2305687A1; 582-EP2305689A1; 582-EP2305695A2; 582-EP2305696A2; 582-EP2305697A2; 582-EP2305698A2; 582-EP2305808A1; 582-EP2308471A1; 582-EP2308510A1; 582-EP2308838A1; 582-EP2308840A1; 582-EP2308848A1; 582-EP2308861A1; 582-EP2308865A1; 582-EP2308872A1; 582-EP2308873A1; 582-EP2308875A1; 582-EP2308877A1; 582-EP2308878A2; 582-EP2308880A1; 582-EP2311455A1; 582-EP2311464A1; 582-EP2311494A1; 582-EP2311808A1; 582-EP2311811A1; 582-EP2311814A1; 582-EP2311822A1; 582-EP2311824A1; 582-EP2311829A1; 582-EP2311831A1; 582-EP2311834A1; 582-EP2314295A1; 582-EP2314571A2; 582-EP2314576A1; 582-EP2314579A1; 582-EP2314588A1; 582-EP2315502A1; 582-EP2316452A1; 582-EP2316470A2; 582-EP2316824A1; 582-EP2316829A1; 582-EP2316831A1; 582-EP2316832A1; 582-EP2316833A1; 582-EP2316836A1; 582-EP2316937A1; 582-EP2316974A1; 582-EP2371806A1; 582-EP2371807A1; 582-EP2371811A2; 582-EP2372017A1; 582-EP2374784A1; 582-EP2374785A1; 582-EP2377842A1; 582-EP2380872A1; FT-0645154; FT-0673707; H2391; P1610; Phenol stock solution, 100 mg/dL, standard; C00146; C15584; D00033; Phenol, unstabilized, ReagentPlus(R), >=99%; 78049-EP2272846A1; 78049-EP2277868A1; 78049-EP2277869A1; 78049-EP2277870A1; 78049-EP2287158A1; 78049-EP2292608A1; 78049-EP2308866A1; 78049-EP2371806A1; 78049-EP2371807A1; 97694-EP2305662A1; Phenol, p.a., ACS reagent, 99.5-100.5%; Phenol, >=96.0% (calc. on dry substance, T); 1,3-Butadiene,2-methyl-,homopolymer,phenol-modified; I01-9247; J-610001; Phenol, for molecular biology, ~90% (T), liquid; I14-62966; F1908-0106; Phenol, unstabilized, purified by redistillation, >=99%; InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7; p-Hydroxy polystyrene (100-200 mesh, 0.5-1.5 mmol/g); Phenol, BioUltra, for molecular biology, >=99.5% (GC); Phenol, United States Pharmacopeia (USP) Reference Standard; Liquified Phenol, meets USP testing specifications, >=89.0%; Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T); Phenol solution, 5000 mug/mL in methanol, certified reference material; Phenol solution, certified reference material, 500 mug/mL in methanol; Phenol, pharmaceutical secondary standard; traceable to USP and PhEur; Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%; Phenol solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard; Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%; Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC); 14534-23-7; 50356-25-7; 8002-07-1; Phenol solution, BioReagent, Saturated with 0.1 M citrate buffer, pH??4.3 +/- 0.2, for molecular biology; Phenol solution, Equilibrated with 10??mM Tris HCl, pH??8.0, 1??mM EDTA, BioReagent, for molecular biology; Phenol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked with divinylbenzene; Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)
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 = 43045
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-82106-2017-6-10-18:37:2 (download)
lumo-restricted.cube-82106-2017-6-10-18:37:2 (download)
mo_orbital_nwchemarrows-we17661.out-330707-2021-3-24-2:38:18 (download)
image_resset: api/image_reset/43045
Calculation performed by Eric Bylaska - we24397.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 1926.300000 seconds (0 days 0 hours 32 minutes 6 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 43045
iupac = phenol
mformula = C6H6O1
inchi = InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
inchikey = ISWSIDIOOBJBQZ-UHFFFAOYSA-N
esmiles = Oc1ccccc1 theory{dft} xc{pbe0} basis{6-31G*} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-31G*
charge,mult = 0 1
energy = -307.107905 Hartrees
enthalpy correct.= 0.112225 Hartrees
entropy = 74.294 cal/mol-K
solvation energy = -8.194 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.146 kcal/mol
Honig cavity dispersion = 6.429 kcal/mol
ASA solvent accesible surface area = 257.171 Angstrom2
ASA solvent accesible volume = 238.804 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 13
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.39121
2 Stretch C1 C6 1.39431
3 Stretch C1 H8 1.08589
4 Stretch C2 C3 1.39206
5 Stretch C2 H9 1.08686
6 Stretch C3 C4 1.39546
7 Stretch C3 H10 1.08910
8 Stretch C4 C5 1.39595
9 Stretch C4 O7 1.35925
10 Stretch C5 C6 1.38897
11 Stretch C5 H11 1.08566
12 Stretch C6 H12 1.08690
13 Stretch O7 H13 0.96638
14 Bend C2 C1 C6 119.22917
15 Bend C2 C1 H8 120.36450
16 Bend C6 C1 H8 120.40633
17 Bend C1 C2 C3 120.55450
18 Bend C1 C2 H9 120.17541
19 Bend C3 C2 H9 119.27008
20 Bend C2 C3 C4 119.81713
21 Bend C2 C3 H10 120.23394
22 Bend C4 C3 H10 119.94893
23 Bend C3 C4 C5 119.96594
24 Bend C3 C4 O7 122.62932
25 Bend C5 C4 O7 117.40475
26 Bend C4 C5 C6 119.63530
27 Bend C4 C5 H11 118.81972
28 Bend C6 C5 H11 121.54498
29 Bend C1 C6 C5 120.79796
30 Bend C1 C6 H12 119.96873
31 Bend C5 C6 H12 119.23331
32 Bend C4 O7 H13 108.75376
33 Dihedral C1 C2 C3 C4 -0.00164
34 Dihedral C1 C2 C3 H10 179.99204
35 Dihedral C1 C6 C5 C4 0.00003
36 Dihedral C1 C6 C5 H11 -179.99416
37 Dihedral C2 C1 C6 C5 0.00197
38 Dihedral C2 C1 C6 H12 -179.99619
39 Dihedral C2 C3 C4 C5 0.00365
40 Dihedral C2 C3 C4 O7 -179.99799
41 Dihedral C3 C2 C1 C6 -0.00115
42 Dihedral C3 C2 C1 H8 179.99548
43 Dihedral C3 C4 C5 C6 -0.00284
44 Dihedral C3 C4 C5 H11 179.99150
45 Dihedral C3 C4 O7 H13 -0.01876
46 Dihedral C4 C3 C2 H9 -179.99898
47 Dihedral C4 C5 C6 H12 179.99820
48 Dihedral C5 C4 C3 H10 -179.99005
49 Dihedral C5 C4 O7 H13 179.97964
50 Dihedral C5 C6 C1 H8 -179.99466
51 Dihedral C6 C1 C2 H9 179.99617
52 Dihedral C6 C5 C4 O7 179.99871
53 Dihedral O7 C4 C3 H10 0.00832
54 Dihedral O7 C4 C5 H11 -0.00694
55 Dihedral H8 C1 C2 H9 -0.00720
56 Dihedral H8 C1 C6 H12 0.00718
57 Dihedral H9 C2 C3 H10 -0.00531
58 Dihedral H11 C5 C6 H12 0.00401
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 43045
iupac = phenol
mformula = C6H6O1
InChI = InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
smiles = Oc1ccccc1
esmiles = Oc1ccccc1 theory{dft} xc{pbe0} basis{6-31G*} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-31G*
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 65.80 eV
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7 - - - -
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- - - - --
---- ----
---- ---- LUMO= -0.05 eV
HOMO= -6.49 eV ++++++++++
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++ ++ ++ +
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-29.73 eV ++++++++++
spin eig occ ---------------------------- restricted -29.73 2.00 restricted -23.94 2.00 restricted -21.06 2.00 restricted -20.74 2.00 restricted -17.49 2.00 restricted -16.89 2.00 restricted -15.22 2.00 restricted -13.94 2.00 restricted -13.09 2.00 restricted -12.22 2.00 restricted -11.80 2.00 restricted -11.70 2.00 restricted -11.04 2.00 restricted -10.08 2.00 restricted -9.69 2.00 restricted -9.48 2.00 restricted -7.35 2.00 restricted -6.49 2.00 restricted -0.05 0.00 restricted 0.38 0.00 restricted 2.99 0.00 restricted 3.12 0.00 restricted 4.52 0.00 restricted 4.75 0.00 restricted 4.79 0.00 restricted 5.65 0.00 restricted 5.83 0.00 restricted 6.97 0.00 restricted 8.50 0.00 restricted 8.61 0.00 restricted 9.61 0.00 restricted 9.95 0.00 restricted 13.47 0.00 restricted 14.29 0.00 restricted 14.42 0.00 restricted 14.90 0.00 restricted 15.94 0.00 restricted 16.55 0.00 restricted 16.64 0.00 restricted 16.66 0.00 restricted 17.01 0.00 restricted 17.17 0.00 restricted 17.22 0.00 restricted 17.98 0.00 restricted 18.44 0.00 restricted 18.68 0.00 restricted 21.00 0.00 restricted 21.01 0.00 restricted 23.48 0.00 restricted 23.58 0.00 restricted 23.90 0.00 restricted 24.20 0.00 restricted 25.11 0.00 restricted 25.84 0.00 restricted 25.93 0.00 restricted 26.37 0.00 restricted 26.47 0.00 restricted 27.48 0.00 restricted 28.62 0.00 restricted 30.21 0.00 restricted 30.64 0.00 restricted 32.42 0.00 restricted 33.12 0.00 restricted 33.94 0.00 restricted 34.89 0.00 restricted 36.89 0.00 restricted 37.70 0.00 restricted 39.30 0.00 restricted 39.69 0.00 restricted 39.98 0.00 restricted 40.65 0.00 restricted 41.21 0.00 restricted 45.91 0.00 restricted 47.17 0.00 restricted 48.43 0.00 restricted 49.00 0.00 restricted 50.64 0.00 restricted 51.95 0.00 restricted 52.76 0.00 restricted 53.96 0.00 restricted 54.04 0.00 restricted 54.11 0.00 restricted 56.83 0.00 restricted 57.98 0.00 restricted 58.35 0.00 restricted 58.61 0.00 restricted 61.36 0.00 restricted 61.72 0.00 restricted 63.06 0.00 restricted 63.09 0.00 restricted 65.80 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 32.99 4.00 33.00 50.00 33.00 4.00 33.00 100.00 32.99 3.99 33.00 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 = 66.415 kcal/mol ( 0.105838) vibrational contribution to enthalpy correction = 68.054 kcal/mol ( 0.108450) vibrational contribution to Entropy = 7.905 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 = 0.108452 kcal/mol ( 68.054 kcal/mol)
- model vibrational DOS enthalpy correction = 0.108459 kcal/mol ( 68.059 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 7.912 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 7.919 cal/mol-k)
- original gas Energy = -307.107905 (-192713.118 kcal/mol)
- original gas Enthalpy = -306.995680 (-192642.696 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -306.995679 (-192642.695 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -306.995671 (-192642.691 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000118 ( 74.294 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000118 ( 74.300 cal/mol-k,delta= 0.006)
- model DOS gas Entropy = 0.000118 ( 74.308 cal/mol-k,delta= 0.014)
- original gas Free Energy = -307.030980 (-192664.847 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -307.030981 (-192664.848 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -307.030977 (-192664.846 kcal/mol, delta= 0.001)
- original sol Free Energy = -307.044038 (-192673.041 kcal/mol)
- unadjusted DOS sol Free Energy = -307.044040 (-192673.042 kcal/mol)
- model DOS sol Free Energy = -307.044036 (-192673.040 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.108482 kcal/mol ( 68.073 kcal/mol)
- model vibrational DOS enthalpy correction = 0.108482 kcal/mol ( 68.073 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.072 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 8.072 cal/mol-k)
- original gas Energy = -307.107905 (-192713.118 kcal/mol)
- original gas Enthalpy = -306.995680 (-192642.696 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -306.995649 (-192642.677 kcal/mol, delta= 0.020)
- model DOS gas Enthalpy = -306.995649 (-192642.677 kcal/mol, delta= 0.020)
- original gas Entropy = 0.000118 ( 74.294 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000119 ( 74.461 cal/mol-k,delta= 0.167)
- model DOS gas Entropy = 0.000119 ( 74.461 cal/mol-k,delta= 0.167)
- original gas Free Energy = -307.030980 (-192664.847 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -307.031028 (-192664.877 kcal/mol, delta= -0.030)
- model DOS gas Free Energy = -307.031028 (-192664.877 kcal/mol, delta= -0.030)
- original sol Free Energy = -307.044038 (-192673.041 kcal/mol)
- unadjusted DOS sol Free Energy = -307.044086 (-192673.071 kcal/mol)
- model DOS sol Free Energy = -307.044086 (-192673.071 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.108568 kcal/mol ( 68.128 kcal/mol)
- model vibrational DOS enthalpy correction = 0.108579 kcal/mol ( 68.134 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.621 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.632 cal/mol-k)
- original gas Energy = -307.107905 (-192713.118 kcal/mol)
- original gas Enthalpy = -306.995680 (-192642.696 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -306.995562 (-192642.622 kcal/mol, delta= 0.074)
- model DOS gas Enthalpy = -306.995551 (-192642.615 kcal/mol, delta= 0.081)
- original gas Entropy = 0.000118 ( 74.294 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 75.010 cal/mol-k,delta= 0.716)
- model DOS gas Entropy = 0.000120 ( 75.021 cal/mol-k,delta= 0.727)
- original gas Free Energy = -307.030980 (-192664.847 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -307.031202 (-192664.986 kcal/mol, delta= -0.139)
- model DOS gas Free Energy = -307.031196 (-192664.983 kcal/mol, delta= -0.136)
- original sol Free Energy = -307.044038 (-192673.041 kcal/mol)
- unadjusted DOS sol Free Energy = -307.044260 (-192673.180 kcal/mol)
- model DOS sol Free Energy = -307.044255 (-192673.177 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.253
2 -0.000 0.004
3 -0.000 0.003
4 -0.000 0.173
5 0.000 0.204
6 0.000 0.017
7 236.960 0.359
8 381.560 58.884
9 408.230 4.297
10 426.640 0.329
11 523.520 3.238
12 535.440 0.548
13 630.560 0.161
14 705.840 6.291
15 769.020 28.807
16 830.320 0.067
17 845.570 7.144
18 892.610 3.199
19 962.620 0.074
20 989.460 0.111
21 1019.320 0.293
22 1067.240 1.248
23 1109.720 7.889
24 1189.760 3.727
25 1204.880 2.883
26 1223.080 61.898
27 1329.730 39.746
28 1376.670 8.385
29 1411.230 11.850
30 1534.160 17.613
31 1564.120 25.163
32 1685.600 17.185
33 1698.160 26.039
34 3190.990 7.456
35 3214.470 0.156
36 3222.320 9.497
37 3238.150 8.907
38 3244.360 2.319
39 3817.540 23.583
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21012 17.345 15.105 15.065 -1.662 13.403 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccc(cc1)I + I"
20789 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20788 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20787 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20786 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20772 18.458 16.217 16.294 -1.799 14.495 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccccc1I + I"
20757 17.228 14.947 14.975 -1.454 13.521 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1cccc(c1)I + I"
20707 118336.389 118326.672 118342.276 0.201 118342.476 AB + CD --> CABD "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
20706 118336.389 118326.672 118342.276 0.201 118342.476 AB + CD --> CABD "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
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}"
20598 -45.656 -45.699 -47.874 23.626 -24.247 AB + C --> AC + B "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
20439 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20438 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20437 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20436 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20002 -0.958 -0.814 0.284 -2.815 -2.531 AB + CD --> AD + BC "Fc1ccccc1 + O --> Oc1ccccc1 + F"
20001 -47.521 -47.510 -49.641 30.905 -18.736 AB + C --> AC + B "nitrobenzene theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> phenol theory{dft} xc{pbe} + nitrite theory{dft} xc{pbe}"
19963 -62.519 -59.952 -58.125 31.100 -27.025 AB + C --> AC + B "Clc1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
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}"
19875 0.958 0.814 -0.284 2.815 2.531 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
19874 0.958 0.814 -0.284 2.815 2.531 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
19873 0.958 0.814 -0.284 2.815 2.531 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
19872 0.958 0.814 -0.284 2.815 2.531 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
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*}"
19784 1.923 1.575 0.320 3.408 3.728 EA + BCD --> AB + CDE "nitrobenzene + water --> phenol + nitrous acid"
19674 -50.278 -50.234 -52.706 29.030 -23.676 AB + C --> AC + B "O=N(=O)c1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
19671 -54.003 -53.279 -56.184 22.264 -33.920 AB + C --> AC + B "O=N(=O)c1ccccc1 xc{m06-2x} + [OH-] xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
19626 -45.656 -45.699 -47.874 30.796 -17.077 AB + C --> AC + B "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
19542 17.853 15.617 15.577 -1.662 13.914 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccc(cc1)I + I"
18660 12.559 12.803 21.365 -2.089 19.276 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> ClC=CC=C(C=CCl)O"
18639 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18638 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18637 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18636 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18379 -43.240 -43.275 -45.450 30.736 -14.713 AB + C --> AC + B "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
17133 6.625 3.608 -6.642 6.913 0.271 AC + BD --> A + B + CD "Oc1ccccc1 + O=C(O)[O-] --> [O-]c1ccccc1 + O=C=O + O"
17132 6.625 3.608 -6.642 6.913 0.271 AC + BD --> A + B + CD "Oc1ccccc1 + O=C(O)[O-] --> [O-]c1ccccc1 + O=C=O + O"
16843 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16842 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16841 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16840 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16777 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16776 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16775 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16774 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16763 -43.910 -43.689 -46.542 0.000 -46.542 AB + C --> AC + B "Nitrobenzene theory{pspw4} + hydroxide theory{pspw4} --> phenol theory{pspw4} + nitrite theory{pspw4}"
16757 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16756 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16755 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16754 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16715 18.966 16.729 16.804 -1.799 15.005 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccccc1I + I"
16659 17.736 15.459 15.485 -1.454 14.031 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1cccc(c1)I + I"
16655 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16654 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16653 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16652 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16538 -28.339 -29.381 -41.061 -22.381 -63.442 AB + C --> AC + B "O[CH]1=CC(=CC=C1)N(=O)=O ^{-1} --> Oc1ccccc1 + O=[N]=O ^{-1}"
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}"
16530 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16529 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16528 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16527 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16526 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16525 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16524 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16523 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16522 1.591 1.068 2.215 0.000 2.215 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
15673 -50.278 -50.234 -52.706 29.130 -23.576 AB + C --> AC + B "O=N(=O)c1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + O=N[O-] solvation_type{COSMO-SMD}"
15672 -62.519 -59.952 -58.125 31.200 -26.925 AB + C --> AC + B "Clc1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
15670 5.121 3.899 4.049 2.984 7.033 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
15669 5.121 3.899 4.049 2.984 7.033 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
15668 5.121 3.899 4.049 2.984 7.033 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
15667 5.121 3.899 4.049 2.984 7.033 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
15666 -5.121 -3.899 -4.049 -2.984 -7.033 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
15665 -5.121 -3.899 -4.049 -2.984 -7.033 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
15664 -5.121 -3.899 -4.049 -2.984 -7.033 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
15663 -5.121 -3.899 -4.049 -2.984 -7.033 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
15137 -48.979 -48.975 -51.411 28.997 -22.414 AB + C --> AC + B "O=N(=O)c1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
14736 -57.999 -55.447 -53.606 14.171 -39.435 AB + C --> AC + B "Clc1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
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*}"
12734 -50.056 -49.966 -52.300 28.566 -23.733 AB + C --> AC + B "nitrobenzene xc{pbe0} + hydroxide xc{pbe0} --> phenol xc{pbe0} + nitrite xc{pbe0}"
12679 9.337 7.944 6.132 24.236 30.368 AB + C --> AC + B "Oc1ccccc1 xc{pbe} + [OH-] xc{pbe} --> Oc1ccc[c-]c1 xc{pbe} + O xc{pbe}"
12674 -45.287 -45.312 -44.477 -2.267 -46.744 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
12576 -47.521 -47.509 -49.640 28.054 -21.586 AB + C --> AC + B "nitrobenzene theory{dft} xc{pbe} + hydroxide theory{dft} xc{pbe} --> phenol theory{dft} xc{pbe} + nitrite theory{dft} xc{pbe}"
11952 2.852 1.619 1.867 2.328 4.195 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
11951 2.852 1.619 1.867 2.328 4.195 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
11950 2.852 1.619 1.867 2.328 4.195 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
11949 2.852 1.619 1.867 2.328 4.195 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
11674 -1.977 -1.890 -0.768 -2.907 -3.676 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
11664 -44.759 -44.803 -44.044 -3.186 -47.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
11636 4.886 3.608 3.893 3.011 6.904 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
11635 4.886 3.608 3.893 3.011 6.904 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
11634 4.886 3.608 3.893 3.011 6.904 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
11633 4.886 3.608 3.893 3.011 6.904 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
11609 1.225 -0.041 0.997 1.178 2.175 AB + CD --> AD + BC "Brc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + Br xc{pbe}"
11569 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11568 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11567 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11566 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11558 5.465 7.058 17.851 -8.543 9.308 AB + CD --> CABD "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
11557 5.465 7.058 17.851 -8.543 9.308 AB + CD --> CABD "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
11229 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11228 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11227 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11226 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11199 0.495 -0.479 0.553 0.442 0.994 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
11071 1419.785 1309.903 1324.077 0.434 1324.510 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
11069 1426.772 1313.357 1327.189 0.863 1328.052 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
10873 41.599 42.447 43.793 -32.481 11.312 AB + C --> AC + B "O + [O-]c1ccccc1 --> [OH-] + Oc1ccccc1"
10868 -41.599 -42.447 -43.793 32.481 -11.312 AB + C --> AC + B "Oc1ccccc1 + [OH-] --> [O-]c1ccccc1 + O"
9491 -35.541 -34.715 -27.057 47.709 20.652 AB + CD --> AD + BC "Oc1ccccc1 + [OH-] --> C=C/C=C\C=C(O)\[O-]"
8051 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8050 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8049 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8048 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8006 0.496 -0.469 0.598 0.613 1.211 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
7999 -1.976 -1.879 -0.723 -2.736 -3.459 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
7998 4.886 3.619 3.938 3.183 7.121 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
7997 4.886 3.619 3.938 3.183 7.121 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
7996 4.886 3.619 3.938 3.183 7.121 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
7995 4.886 3.619 3.938 3.183 7.121 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
7987 -45.288 -45.322 -44.523 -2.438 -46.961 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
7958 -62.680 -62.988 -62.182 -4.681 -66.862 AB + CD --> AD + BC "Oc1ccccc1 + OO --> Oc1ccc(O)cc1 + O"
7926 -1.305 0.140 11.620 -5.073 6.548 AB + CD --> CABD "Oc1ccccc1 + ClCl --> OC1=CC=[CH]([CH](=C1)Cl)Cl"
7917 -44.759 -44.813 -44.090 -3.358 -47.447 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
7910 9.337 7.934 6.087 24.064 30.151 AB + C --> AC + B "Oc1ccccc1 xc{pbe} + [OH-] xc{pbe} --> Oc1ccc[c-]c1 xc{pbe} + O xc{pbe}"
7852 0.993 -0.288 0.750 1.311 2.061 AB + CD --> AD + BC "Brc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Br xc{pbe0}"
7851 1.226 -0.030 1.043 1.349 2.392 AB + CD --> AD + BC "Brc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + Br xc{pbe}"
7847 2.852 1.630 1.912 2.500 4.412 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
7846 2.852 1.630 1.912 2.500 4.412 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
7845 2.852 1.630 1.912 2.500 4.412 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
7844 2.852 1.630 1.912 2.500 4.412 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
7776 -47.993 -48.067 -47.215 -2.427 -49.643 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
7730 -2.275 -2.111 -0.973 -2.894 -3.868 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + F xc{pbe0}"
7630 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7629 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7628 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7627 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7622 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7621 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7620 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7619 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7579 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7578 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7577 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7576 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7566 2.758 1.526 1.837 2.680 4.517 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
7565 2.758 1.526 1.837 2.680 4.517 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
7564 2.758 1.526 1.837 2.680 4.517 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
7563 2.758 1.526 1.837 2.680 4.517 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
7523 -47.483 -47.604 -46.826 -3.326 -50.151 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
7521 5.621 4.329 4.521 3.166 7.687 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
7520 5.621 4.329 4.521 3.166 7.687 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
7519 5.621 4.329 4.521 3.166 7.687 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
7518 5.621 4.329 4.521 3.166 7.687 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P 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}"
7457 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7456 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7455 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7454 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7450 0.358 -0.617 0.405 0.584 0.989 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
6945 14.870 14.376 13.750 4.054 17.804 AB + CD --> AD + BC "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
6944 14.870 14.376 13.750 4.054 17.804 AB + CD --> AD + BC "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
6943 14.870 14.376 13.750 4.054 17.804 AB + CD --> AD + BC "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
6942 14.870 14.376 13.750 4.054 17.804 AB + CD --> AD + BC "O=Nc1ccccc1 + O --> Oc1ccccc1 + N=O"
6941 6.925 7.789 6.989 25.896 32.885 AB + C --> AC + B "O=Nc1ccccc1 + [OH-] --> Oc1ccccc1 + [N-]=O"
6864 1.456 1.431 -4.428 1.160 -3.269 A + B + CD --> AC + BD "O[Na] + COc1ccccc1 --> Oc1ccccc1 + CO[Na]"
6863 1.456 1.431 -4.428 1.160 -3.269 A + B + CD --> AC + BD "O[Na] + COc1ccccc1 --> Oc1ccccc1 + CO[Na]"
6636 6.471 2.218 5.622 3.138 8.760 AB + CD --> AD + BC "Oc1ccccc1 + O=CO --> O=C(O)c1ccccc1O + [H][H]"
6624 -15.296 -15.734 -9.554 25.903 16.349 A + B --> AB "Oc1ccccc1 + fluoride ^{-1} --> OC1=CC=[CH](C=C1)F ^{-1}"
6622 -15.486 -16.003 -9.763 26.201 16.438 A + B --> AB "Oc1ccccc1 + fluoride ^{-1} --> OC1=C[CH](=CC=C1)F ^{-1}"
5014 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5013 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5012 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5011 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
4882 1.591 1.087 2.234 0.000 2.234 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
4786 -54.193 -51.410 -49.448 0.000 -49.448 AB + C --> AC + B "Clc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4}"
4516 -45.288 -45.324 -44.525 -2.388 -46.913 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
4515 -47.483 -47.606 -46.827 -3.285 -50.112 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
4514 -44.759 -44.815 -44.092 -3.307 -47.399 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
4513 -47.382 -47.784 -46.999 -3.273 -50.272 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
4512 -48.402 -48.474 -47.740 -3.287 -51.027 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
4511 -49.015 -49.038 -48.233 -2.328 -50.561 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1cccc(Cl)c1 xc{lda} + O xc{lda}"
4510 3.030 4.831 15.826 -8.623 7.203 AB + CD --> CABD "Oc1ccccc1 xc{pbe0} + O=C=O xc{pbe0} --> O=C(O)c1ccccc1O xc{pbe0}"
4509 3.030 4.831 15.826 -8.623 7.203 AB + CD --> CABD "Oc1ccccc1 xc{pbe0} + O=C=O xc{pbe0} --> O=C(O)c1ccccc1O xc{pbe0}"
4508 -18.223 -16.287 -3.792 0.000 -3.792 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
4507 -18.223 -16.287 -3.792 0.000 -3.792 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
4506 -43.563 -44.355 -43.678 0.000 -43.678 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
4505 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4504 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4503 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4502 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4501 -9.926 -8.716 2.216 0.000 2.216 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> OC=CC(O)=CC=CCl theory{pspw}"
4500 25.957 28.646 39.578 0.000 39.578 AB + CD --> CABD "Oc1ccccc1 theory{pspw} + F theory{pspw} --> OC1=CCC(F)C=C1 theory{pspw}"
4499 -43.673 -44.277 -43.198 0.000 -43.198 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
4498 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4497 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4496 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4495 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4494 -48.991 -49.150 -48.377 -3.516 -51.892 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
4493 -49.401 -49.605 -48.775 -2.478 -51.252 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1cccc(Cl)c1 theory{ccsd(t)} + O theory{ccsd(t)}"
4492 -50.784 -50.800 -49.767 -0.819 -50.586 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + O theory{ccsd(t)}"
4491 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4490 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4489 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4488 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4487 -10.740 -9.353 -0.500 -0.052 -0.552 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=C(O)C=CC=CCl"
4486 -19.855 -17.415 -5.483 -0.605 -6.088 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(Cl)C(O)C=C1"
4485 -18.968 -17.158 -5.019 0.863 -4.157 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1(O)C=CC=CC1Cl"
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}"
4481 -41.888 -41.777 -44.731 0.000 -44.731 AB + C --> AC + B "O=N(=O)c1ccccc1 theory{pspw} + [OH-] theory{pspw} --> Oc1ccccc1 theory{pspw} + O=N[O-] theory{pspw}"
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}"
4428 -53.566 -53.770 -52.940 -2.478 -55.417 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1cccc(Cl)c1 theory{mp2} + O theory{mp2}"
4313 6.046 4.845 5.271 2.698 7.970 AB + CD --> AD + BC "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
4312 6.046 4.845 5.271 2.698 7.970 AB + CD --> AD + BC "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
4311 6.046 4.845 5.271 2.698 7.970 AB + CD --> AD + BC "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
4310 6.046 4.845 5.271 2.698 7.970 AB + CD --> AD + BC "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
4304 -47.904 -48.237 -47.387 -3.025 -50.412 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1cccc(Cl)c1 xc{m06-2x} + O xc{m06-2x}"
4300 -53.048 -53.208 -52.434 -3.516 -55.950 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
4297 -47.993 -48.069 -47.217 -2.387 -49.603 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
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"
4274 -23.742 -19.377 -21.790 -2.171 -23.962 ABC + DE --> DBE + AC "1,2-dihydroxybenzene + hydrogen gas --> phenol + water"
4273 -23.742 -19.377 -21.790 -2.171 -23.962 ABC + DE --> DBE + AC "1,2-dihydroxybenzene + hydrogen gas --> phenol + water"
4270 -28.931 -25.222 -28.073 -3.743 -31.816 ABC + DE --> DBE + AC "anisole + hydrogen gas --> phenol + methane"
4269 -28.931 -25.222 -28.073 -3.743 -31.816 ABC + DE --> DBE + AC "anisole + hydrogen gas --> phenol + methane"
3262 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3261 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3260 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3259 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3210 6.891 8.591 19.551 -8.911 10.640 AB + CD --> CABD "Oc1ccccc1 theory{mp2} + O=C=O theory{mp2} --> O=C(O)c1ccccc1O theory{mp2}"
3209 6.891 8.591 19.551 -8.911 10.640 AB + CD --> CABD "Oc1ccccc1 theory{mp2} + O=C=O theory{mp2} --> O=C(O)c1ccccc1O theory{mp2}"
3202 2.614 4.447 16.235 -8.011 8.225 AB + CD --> CABD "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
3201 2.614 4.447 16.235 -8.011 8.225 AB + CD --> CABD "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
3193 12.649 14.174 24.952 -8.852 16.100 AB + CD --> CABD "Oc1ccccc1 xc{blyp} + O=C=O xc{blyp} --> O=C(O)c1ccccc1O xc{blyp}"
3192 12.649 14.174 24.952 -8.852 16.100 AB + CD --> CABD "Oc1ccccc1 xc{blyp} + O=C=O xc{blyp} --> O=C(O)c1ccccc1O xc{blyp}"
2821 -40.399 -39.213 -38.594 22.546 -16.048 AB + C --> AC + B "Sc1ccccc1 + [OH-] --> Oc1ccccc1 + [SH-]"
2816 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
2815 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
2814 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
2813 6.471 2.224 5.629 3.149 8.779 AB + CD --> AD + BC "Oc1ccccc1 + O=CO --> O=C(O)c1ccccc1O + [H][H]"
2812 8.959 10.654 21.640 -8.701 12.940 AB + CD --> CABD "O=C=O + Oc1ccccc1 --> O=C(O)c1ccccc1O"
2811 8.959 10.654 21.640 -8.701 12.940 AB + CD --> CABD "O=C=O + Oc1ccccc1 --> O=C(O)c1ccccc1O"
2797 -18.134 -16.706 -15.347 -21.267 -36.614 AB + C --> AC + B "Oc1ccccc1 + [NH2-] --> Nc1ccccc1 + [OH-]"
2787 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2786 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2785 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2784 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2779 -44.283 -44.447 -43.648 -3.355 -47.003 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
2778 -44.735 -44.943 -44.087 -2.317 -46.404 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1cccc(Cl)c1 + O"
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}"
2772 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
2771 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
2770 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
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}"
2762 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2761 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2760 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2759 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2753 -16.036 -14.800 -5.709 -0.858 -6.568 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC(O)=CC=CC=CCl"
2752 -9.517 -8.151 1.438 -2.374 -0.936 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC(O)=CC=CCl"
2751 -10.253 -8.926 0.086 -1.940 -1.854 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC=C(O)C=CCl"
2750 -4.737 -3.481 -3.630 -2.974 -6.605 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
2749 -4.737 -3.481 -3.630 -2.974 -6.605 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
2748 -4.737 -3.481 -3.630 -2.974 -6.605 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
2723 -19.514 -17.121 -5.160 -0.106 -5.265 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(O)C(Cl)C=C1"
2709 -0.958 -0.815 0.286 -2.855 -2.569 AB + CD --> AD + BC "Fc1ccccc1 + O --> Oc1ccccc1 + F"
2699 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2698 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2697 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2696 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2680 405.662 398.918 391.444 -258.950 33.894 AB --> A + B "Oc1ccccc1 --> [O]c1ccccc1 mult{2} + [H] ^{1} + [SHE]"
2679 21.213 21.030 20.823 0.000 20.823 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Clc1ccccc1 theory{pspw} + OO theory{pspw}"
2676 0.114 -0.884 0.125 0.573 0.698 AB + CD --> AD + BC "Clc1ccccc1 + O --> Oc1ccccc1 + Cl"
2583 8.054 9.163 20.594 0.000 20.594 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + O=C=O theory{pspw4} --> O=C(O)c1ccccc1O theory{pspw4}"
2582 8.054 9.163 20.594 0.000 20.594 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + O=C=O theory{pspw4} --> O=C(O)c1ccccc1O theory{pspw4}"
2579 5.464 7.047 17.806 -8.714 9.091 AB + CD --> CABD "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
2578 5.464 7.047 17.806 -8.714 9.091 AB + CD --> CABD "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
2409 -2.286 -2.199 -1.093 0.000 -1.093 AB + CD --> AD + BC "Fc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + F theory{pspw}"
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*}"
2402 0.358 -0.615 0.406 0.543 0.950 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
2401 6.196 4.888 4.025 0.000 4.025 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
2400 6.196 4.888 4.025 0.000 4.025 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
2399 6.196 4.888 4.025 0.000 4.025 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
2398 6.196 4.888 4.025 0.000 4.025 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
2397 -1.976 -1.878 -0.721 -2.786 -3.507 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
2392 4.357 3.281 2.765 0.000 2.765 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
2391 4.357 3.281 2.765 0.000 2.765 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
2390 4.357 3.281 2.765 0.000 2.765 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
2389 4.357 3.281 2.765 0.000 2.765 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
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}"
2381 0.958 0.815 -0.286 2.855 2.569 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
2380 0.958 0.815 -0.286 2.855 2.569 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
2379 0.958 0.815 -0.286 2.855 2.569 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
2378 0.958 0.815 -0.286 2.855 2.569 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
2373 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2372 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2371 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2370 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2368 4.303 3.311 2.981 0.000 2.981 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
2367 4.303 3.311 2.981 0.000 2.981 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
2366 4.303 3.311 2.981 0.000 2.981 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
2365 4.303 3.311 2.981 0.000 2.981 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
2364 1.923 1.575 0.322 3.338 3.660 EA + BCD --> AB + CDE "nitrobenzene + water --> phenol + nitrous acid"
2363 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
2362 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
2361 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
2356 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
2355 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
2354 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
2353 -0.755 0.447 12.158 -1.379 10.780 AB + CD --> AD + BC "Oc1ccccc1 + Br --> Brc1ccccc1 + O"
2348 5.621 4.331 4.523 3.125 7.648 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
2347 5.621 4.331 4.523 3.125 7.648 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
2346 5.621 4.331 4.523 3.125 7.648 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
2345 5.621 4.331 4.523 3.125 7.648 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
2336 1.666 1.132 2.117 0.000 2.117 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
2335 6.256 4.944 3.933 0.000 3.933 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
2334 6.256 4.944 3.933 0.000 3.933 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
2333 6.256 4.944 3.933 0.000 3.933 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
2332 6.256 4.944 3.933 0.000 3.933 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
2331 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2330 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2329 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2328 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2326 -2.355 -2.179 -0.892 0.000 -0.892 AB + CD --> AD + BC "Fc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + F theory{pspw4}"
2324 4.737 3.481 3.630 2.974 6.605 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
2323 4.737 3.481 3.630 2.974 6.605 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
2322 4.737 3.481 3.630 2.974 6.605 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
2321 4.737 3.481 3.630 2.974 6.605 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
2320 4.886 3.621 3.940 3.133 7.072 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
2319 4.886 3.621 3.940 3.133 7.072 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
2318 4.886 3.621 3.940 3.133 7.072 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
2317 4.886 3.621 3.940 3.133 7.072 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
2313 1.888 0.684 1.096 2.488 3.584 AB + CD --> AD + BC "Sc1ccccc1 + O --> Oc1ccccc1 + S"
2312 1.888 0.684 1.096 2.488 3.584 AB + CD --> AD + BC "Sc1ccccc1 + O --> Oc1ccccc1 + S"
2311 1.888 0.684 1.096 2.488 3.584 AB + CD --> AD + BC "Sc1ccccc1 + O --> Oc1ccccc1 + S"
2310 1.888 0.684 1.096 2.488 3.584 AB + CD --> AD + BC "Sc1ccccc1 + O --> Oc1ccccc1 + S"
2305 1.587 1.053 2.158 0.000 2.158 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
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}"
2294 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
2293 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
2292 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
2270 2.852 1.632 1.914 2.449 4.363 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
2269 2.852 1.632 1.914 2.449 4.363 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
2268 2.852 1.632 1.914 2.449 4.363 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
2267 2.852 1.632 1.914 2.449 4.363 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
2255 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
2254 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
2253 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
2252 -6.196 -4.888 -4.025 0.000 -4.025 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
2251 -6.196 -4.888 -4.025 0.000 -4.025 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
2250 -6.196 -4.888 -4.025 0.000 -4.025 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
2241 -54.977 -54.993 -53.960 -0.819 -54.780 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccccc1Cl theory{mp2} + O theory{mp2}"
2234 -45.866 -45.887 -44.828 -0.659 -45.487 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccccc1Cl + O"
2227 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
2226 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
2225 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
2214 0.496 -0.467 0.600 0.563 1.163 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
2207 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2206 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2205 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2204 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2203 -2.275 -2.109 -0.972 -2.935 -3.907 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + F xc{pbe0}"
2190 -45.652 -46.259 -45.359 0.000 -45.359 AB + CD --> AD + BC "OCl theory{pspw4} + Oc1ccccc1 theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + O theory{pspw4}"
2186 2.758 1.527 1.839 2.640 4.478 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
2185 2.758 1.527 1.839 2.640 4.478 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
2184 2.758 1.527 1.839 2.640 4.478 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
2183 2.758 1.527 1.839 2.640 4.478 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
2177 1.587 1.205 2.408 0.000 2.408 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
2176 0.239 -0.020 0.984 0.403 1.387 AB + CD --> AD + BC "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
2175 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
2174 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
2173 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
2172 -45.673 -46.119 -44.835 0.000 -44.835 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccccc1Cl theory{pspw} + O theory{pspw}"
2171 -4.357 -3.281 -2.765 0.000 -2.765 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
2170 -4.357 -3.281 -2.765 0.000 -2.765 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
2169 -4.357 -3.281 -2.765 0.000 -2.765 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
2163 -2.924 -1.944 -1.543 0.000 -1.543 AB + CD --> AD + BC "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
2162 -2.924 -1.944 -1.543 0.000 -1.543 AB + CD --> AD + BC "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
2161 -2.924 -1.944 -1.543 0.000 -1.543 AB + CD --> AD + BC "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
2160 -2.924 -1.944 -1.543 0.000 -1.543 AB + CD --> AD + BC "Oc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + S aaa{Eric} theory{pspw4} xc{lda} --> Sc1ccccc1 aaa{Eric} theory{pspw4} xc{lda} + O aaa{Eric} theory{pspw4} xc{lda}"
2159 -4.303 -3.311 -2.981 0.000 -2.981 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} aaa{Eric} + S theory{pspw4} aaa{Eric} --> Sc1ccccc1 theory{pspw4} aaa{Eric} + O theory{pspw4} aaa{Eric}"
2158 -4.303 -3.311 -2.981 0.000 -2.981 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} aaa{Eric} + S theory{pspw4} aaa{Eric} --> Sc1ccccc1 theory{pspw4} aaa{Eric} + O theory{pspw4} aaa{Eric}"
2157 -4.303 -3.311 -2.981 0.000 -2.981 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} aaa{Eric} + S theory{pspw4} aaa{Eric} --> Sc1ccccc1 theory{pspw4} aaa{Eric} + O theory{pspw4} aaa{Eric}"
2081 -1.888 -0.684 -1.096 -2.488 -3.584 AB + CD --> AD + BC "Oc1ccccc1 + S --> Sc1ccccc1 + O"
2080 -1.888 -0.684 -1.096 -2.488 -3.584 AB + CD --> AD + BC "Oc1ccccc1 + S --> Sc1ccccc1 + O"
2079 -1.888 -0.684 -1.096 -2.488 -3.584 AB + CD --> AD + BC "Oc1ccccc1 + S --> Sc1ccccc1 + O"
2046 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
2045 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
2044 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
1987 -18.842 -16.466 -4.456 -0.145 -4.601 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC=CC(O)C1Cl"
1810 1.553 0.969 1.952 0.000 1.952 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
1577 1.553 0.969 1.952 0.000 1.952 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
1566 53.294 49.682 47.691 4.037 51.729 AB + C --> AC + B "Oc1ccccc1 + [SH-] --> Oc1ccc[c-]c1 + S"
1563 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
1533 -57.999 -55.447 -53.606 14.251 -39.354 AB + C --> AC + B "Clc1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1531 -1.976 -1.878 -0.721 -2.786 -3.507 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + F xc{pbe}"
1530 405.662 398.918 391.444 -258.950 33.894 AB --> A + B "Oc1ccccc1 --> [O]c1ccccc1 mult{2} + [H] ^{1} + [SHE]"
1529 0.993 -0.286 0.751 1.271 2.022 AB + CD --> AD + BC "Brc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Br xc{pbe0}"
1528 2.055 1.148 1.975 0.000 1.975 AB + CD --> AD + BC "Brc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Br theory{pspw}"
1525 1.587 1.053 2.158 0.000 2.158 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
1523 5.621 4.331 4.523 3.125 7.648 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + P xc{pbe0}"
1522 6.256 4.944 3.933 0.000 3.933 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + P theory{pspw}"
1521 -2.275 -2.109 -0.972 -2.935 -3.907 AB + CD --> AD + BC "Fc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + F xc{pbe0}"
1502 1.226 -0.029 1.044 1.299 2.343 AB + CD --> AD + BC "Brc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + Br xc{pbe}"
1501 4.886 3.621 3.940 3.133 7.072 AB + CD --> AD + BC "Pc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + P xc{pbe}"
1500 6.196 4.888 4.025 0.000 4.025 AB + CD --> AD + BC "Pc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + P theory{pspw4}"
1499 -2.355 -2.179 -0.892 0.000 -0.892 AB + CD --> AD + BC "Fc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + F theory{pspw4}"
1498 -2.286 -2.199 -1.093 0.000 -1.093 AB + CD --> AD + BC "Fc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + F theory{pspw}"
1497 2.758 1.527 1.839 2.640 4.478 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + S xc{pbe0}"
1496 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
1495 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
1494 2.311 1.677 2.886 0.000 2.886 AB + CD --> AD + BC "Brc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Br theory{pspw4}"
1493 0.358 -0.615 0.406 0.543 0.950 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
1492 1.666 1.132 2.117 0.000 2.117 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
1469 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
1468 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + N xc{b3lyp}"
1467 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
1466 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
1465 0.239 -0.020 0.984 0.403 1.387 AB + CD --> AD + BC "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
1464 0.114 -0.884 0.125 0.573 0.698 AB + CD --> AD + BC "Clc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + Cl xc{b3lyp}"
1463 0.496 -0.467 0.600 0.563 1.163 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
1462 1.587 1.205 2.408 0.000 2.408 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
1342 6.891 8.591 19.551 -8.911 10.640 AB + CD --> CABD "Oc1ccccc1 theory{mp2} + O=C=O theory{mp2} --> O=C(O)c1ccccc1O theory{mp2}"
1341 12.649 14.174 24.952 -8.852 16.100 AB + CD --> CABD "Oc1ccccc1 xc{blyp} + O=C=O xc{blyp} --> O=C(O)c1ccccc1O xc{blyp}"
1340 5.464 7.047 17.806 -8.714 9.091 AB + CD --> CABD "Oc1ccccc1 xc{pbe} + O=C=O xc{pbe} --> O=C(O)c1ccccc1O xc{pbe}"
1339 3.030 4.831 15.826 -8.623 7.203 AB + CD --> CABD "Oc1ccccc1 xc{pbe0} + O=C=O xc{pbe0} --> O=C(O)c1ccccc1O xc{pbe0}"
1338 2.614 4.447 16.235 -8.011 8.225 AB + CD --> CABD "O=C=O xc{m06-2x} + Oc1ccccc1 xc{m06-2x} --> O=C(O)c1ccccc1O xc{m06-2x}"
1337 8.959 10.654 21.640 -8.701 12.939 AB + CD --> CABD "O=C=O + Oc1ccccc1 --> O=C(O)c1ccccc1O"
1335 -28.339 -29.372 -41.095 -22.381 -63.476 AB + C --> AC + B "O[CH]1=CC(=CC=C1)N(=O)=O ^{-1} --> Oc1ccccc1 + O=[N]=O ^{-1}"
1159 -50.056 -49.966 -52.300 28.626 -23.673 AB + C --> AC + B "nitrobenzene xc{pbe0} parse_output{grxn(aq)} + hydroxide xc{pbe0} parse_output{grxn(aq)} --> phenol xc{pbe0} parse_output{grxn(aq)} + nitrite xc{pbe0} parse_output{grxn(aq)}"
1158 -48.437 -48.448 -50.570 28.786 -21.784 AB + C --> AC + B "nitrobenzene xc{blyp} parse_output{grxn(aq)} + hydroxide xc{blyp} parse_output{grxn(aq)} --> phenol xc{blyp} parse_output{grxn(aq)} + nitrite xc{blyp} parse_output{grxn(aq)}"
1157 -54.004 -53.280 -56.184 28.114 -28.070 AB + C --> AC + B "nitrobenzene xc{m06-2x} parse_output{grxn(aq)} + hydroxide xc{m06-2x} parse_output{grxn(aq)} --> phenol xc{m06-2x} parse_output{grxn(aq)} + nitrite xc{m06-2x} parse_output{grxn(aq)}"
1156 -47.520 -47.499 -49.595 28.226 -21.369 AB + C --> AC + B "nitrobenzene theory{dft} xc{pbe} parse_output{grxn(aq)} + hydroxide theory{dft} xc{pbe} parse_output{grxn(aq)} --> phenol theory{dft} xc{pbe} parse_output{grxn(aq)} + nitrite theory{dft} xc{pbe} parse_output{grxn(aq)}"
707 -47.520 -47.499 -49.595 28.237 -21.358 AB + C --> AC + B "Nitrobenzene xc{pbe} + hydroxide xc{pbe} --> phenol xc{pbe} + nitrite xc{pbe}"
706 -43.983 -43.780 -46.656 0.000 -46.656 AB + C --> AC + B "Nitrobenzene theory{pspw4} + hydroxide theory{pspw4} --> phenol theory{pspw4} + nitrite theory{pspw4}"
703 -54.002 -53.277 -56.181 28.055 -28.127 AB + C --> AC + B "O=N(=O)c1ccccc1 xc{m06-2x} + [OH-] xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
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}"
489 -23.190 -21.065 -19.355 0.000 -19.355 AB + C --> AC + B "Fc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [F-] theory{pspw4}"
488 -23.987 -21.956 -20.432 -16.809 -37.241 AB + C --> AC + B "Fc1ccccc1 + [OH-] --> Oc1ccccc1 + [F-]"
484 -54.197 -51.292 -49.274 0.000 -49.274 AB + C --> AC + B "Clc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4}"
454 -18.134 -16.706 -15.347 -21.267 -36.614 AB + C --> AC + B "Oc1ccccc1 + [NH2-] --> Nc1ccccc1 + [OH-]"
453 18.134 16.706 15.347 21.267 36.614 AB + C --> AC + B "Nc1ccccc1 + [OH-] --> Oc1ccccc1 + [NH2-]"
451 -40.399 -39.213 -38.594 22.546 -16.048 AB + C --> AC + B "Sc1ccccc1 + [OH-] --> Oc1ccccc1 + [SH-]"
450 -71.131 -68.292 -66.337 25.575 -40.762 AB + C --> AC + B "Brc1ccccc1 + [OH-] --> Oc1ccccc1 + [Br-]"
449 -62.519 -59.963 -58.147 13.961 -44.186 AB + C --> AC + B "Clc1ccccc1 + [OH-] --> Oc1ccccc1 + [Cl-]"
426 21.213 21.030 20.823 0.000 20.823 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Clc1ccccc1 theory{pspw} + OO theory{pspw}"
425 -9.926 -8.716 2.216 0.000 2.216 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> OC=CC(O)=CC=CCl theory{pspw}"
403 1.888 0.684 1.096 2.488 3.584 AB + CD --> AD + BC "Sc1ccccc1 + O --> C=1C(=CC=CC=1)O + S"
398 -18.842 -16.466 -4.456 -0.145 -4.601 AB + CD --> CABD "Oc1ccccc1 + OCl + OCl + OCl --> [C]1(=CC=CC(=[C]1([H])Cl)O)([H])O + OCl + OCl"
396 -19.855 -17.415 -5.483 -0.605 -6.088 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(Cl)C(O)C=C1"
395 -4.357 -3.281 -2.765 0.000 -2.765 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + S theory{pspw} --> Sc1ccccc1 theory{pspw} + O theory{pspw}"
375 25.957 28.646 39.578 0.000 39.578 AB + CD --> CABD "Oc1ccccc1 theory{pspw} + F theory{pspw} --> OC1=CCC(F)C=C1 theory{pspw}"
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*}"
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*}"
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}"
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"
321 -1.888 -0.684 -1.096 -2.488 -3.584 AB + CD --> AD + BC "Oc1ccccc1 + S --> Sc1ccccc1 + O"
320 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
318 0.958 0.815 -0.286 2.855 2.569 AB + CD --> AD + BC "Oc1ccccc1 + F --> Fc1ccccc1 + O"
317 -4.303 -3.311 -2.981 0.000 -2.981 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + S theory{pspw4} --> Sc1ccccc1 theory{pspw4} + O theory{pspw4}"
314 -0.755 0.447 12.158 -1.379 10.780 AB + CD --> AD + BC "Oc1ccccc1 + Br --> Brc1ccccc1 + O"
313 -4.737 -3.481 -3.630 -2.974 -6.605 AB + CD --> AD + BC "Oc1ccccc1 + P --> Pc1ccccc1 + O"
312 -6.196 -4.888 -4.025 0.000 -4.025 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + P theory{pspw4} --> Pc1ccccc1 theory{pspw4} + O theory{pspw4}"
311 4.737 3.481 3.630 2.974 6.605 AB + CD --> AD + BC "Pc1ccccc1 + O --> Oc1ccccc1 + P"
310 2.729 2.853 2.583 2.696 5.279 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
309 4.357 3.281 2.765 0.000 2.765 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + S theory{pspw}"
308 2.852 1.632 1.914 2.449 4.363 AB + CD --> AD + BC "Sc1ccccc1 xc{pbe} + O xc{pbe} --> Oc1ccccc1 xc{pbe} + S xc{pbe}"
307 6.046 4.845 5.271 2.698 7.970 AB + CD --> AD + BC "Sc1ccccc1 theory{ccsd(t)} + O theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + S theory{ccsd(t)}"
306 4.303 3.311 2.981 0.000 2.981 AB + CD --> AD + BC "Sc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + S theory{pspw4}"
301 1.888 0.683 1.095 2.528 3.622 AB + CD --> AD + BC "Sc1ccccc1 + O --> Oc1ccccc1 + S"
297 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
296 -26.973 -28.800 -27.736 0.035 -27.701 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
295 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
294 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
293 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
292 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
291 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
290 9.337 7.932 6.085 24.115 30.200 AB + C --> AC + B "Oc1ccccc1 xc{pbe} + [OH-] xc{pbe} --> Oc1ccc[c-]c1 xc{pbe} + O xc{pbe}"
289 51.251 47.890 45.975 0.000 45.975 AB + C --> AC + B "Oc1ccccc1 theory{pspw4} + [SH-] theory{pspw4} --> Oc1ccc[c-]c1 theory{pspw4} + S theory{pspw4}"
288 53.294 49.681 47.690 4.077 51.767 AB + C --> AC + B "Oc1ccccc1 + [SH-] --> Oc1ccc[c-]c1 + S"
280 13.496 12.278 10.579 0.000 10.579 AB + C --> AC + B "Oc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccc[c-]c1 theory{pspw4} + O theory{pspw4}"
279 11.007 9.785 8.001 24.096 32.097 AB + C --> AC + B "Oc1ccccc1 + [OH-] --> Oc1ccc[c-]c1 + O"
275 -2.729 -2.853 -2.583 -2.696 -5.279 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
274 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
269 -1.888 -0.683 -1.095 -2.528 -3.622 AB + CD --> AD + BC "Oc1ccccc1 + S --> Sc1ccccc1 + O"
261 -10.253 -8.926 0.086 -1.940 -1.854 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC=C(O)C=CCl"
260 -18.842 -16.466 -4.456 -0.145 -4.601 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC=CC(O)C1Cl"
239 -63.769 -63.392 -62.859 -4.841 -67.700 AB + CD --> AD + BC "Oc1ccccc1 + OO --> Oc1ccc(O)cc1 + O"
238 -45.288 -45.324 -44.525 -2.388 -46.913 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
237 -47.993 -48.069 -47.217 -2.387 -49.603 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
236 -47.903 -48.235 -47.385 -3.005 -50.390 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1cccc(Cl)c1 xc{m06-2x} + O xc{m06-2x}"
235 -44.735 -44.943 -44.087 -2.317 -46.404 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1cccc(Cl)c1 + O"
228 -45.656 -45.699 -47.873 28.086 -19.788 AB + C --> AC + B "O=N(=O)c1ccccc1 xc{lda} + [OH-] xc{lda} --> Oc1ccccc1 xc{lda} + O=N[O-] xc{lda}"
218 -48.979 -48.975 -51.411 29.077 -22.334 AB + C --> AC + B "O=N(=O)c1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + O=N[O-] theory{ccsd(t)}"
217 -50.784 -50.800 -49.767 -0.819 -50.586 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + O theory{ccsd(t)}"
150 -49.015 -49.038 -48.233 -2.328 -50.561 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1cccc(Cl)c1 xc{lda} + O xc{lda}"
149 -49.401 -49.605 -48.775 -2.478 -51.252 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1cccc(Cl)c1 theory{ccsd(t)} + O theory{ccsd(t)}"
148 -48.402 -48.474 -47.740 -3.287 -51.027 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
126 -53.566 -53.770 -52.940 -2.478 -55.417 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1cccc(Cl)c1 theory{mp2} + O theory{mp2}"
125 -54.977 -54.993 -53.960 -0.819 -54.780 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccccc1Cl theory{mp2} + O theory{mp2}"
124 -48.402 -48.489 -47.748 -3.248 -50.996 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
123 -47.382 -47.781 -46.996 -3.253 -50.249 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
122 -43.673 -44.277 -43.198 0.000 -43.198 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
121 -47.483 -47.606 -46.827 -3.285 -50.112 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
120 -44.759 -44.815 -44.092 -3.307 -47.399 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
119 -48.991 -49.150 -48.377 -3.516 -51.892 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
118 -53.048 -53.208 -52.434 -3.516 -55.950 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
108 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
107 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
106 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
102 -45.673 -46.119 -44.835 0.000 -44.835 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccccc1Cl theory{pspw} + O theory{pspw}"
101 -45.866 -45.887 -44.828 -0.659 -45.487 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccccc1Cl + O"
100 -18.968 -17.158 -5.019 0.863 -4.157 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1(O)C=CC=CC1Cl"
99 -16.036 -14.800 -5.709 -0.858 -6.568 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC(O)=CC=CC=CCl"
97 -45.652 -46.259 -45.359 0.000 -45.359 AB + CD --> AD + BC "OCl theory{pspw4} + Oc1ccccc1 theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + O theory{pspw4}"
92 -43.563 -44.355 -43.678 0.000 -43.678 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
91 -10.740 -9.353 -0.500 -0.052 -0.552 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=C(O)C=CC=CCl"
61 -18.223 -16.232 -3.634 0.000 -3.634 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
57 -19.514 -17.121 -5.160 -0.106 -5.265 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(O)C(Cl)C=C1"
56 -9.045 -8.948 -11.898 0.000 -11.898 AB + C --> AC + B "O=N(=O)c1ccccc1 theory{pspw} + [OH-] theory{pspw} --> Oc1ccccc1 theory{pspw} + O=N[O-] theory{pspw}"
13 -50.278 -50.280 -52.703 28.786 -23.917 AB + C --> AC + B "O=N(=O)c1ccccc1 + [OH-] --> Oc1ccccc1 + O=N[O-]"
8 -44.283 -44.447 -43.648 -3.355 -47.003 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
3 -9.517 -8.151 1.438 -2.374 -0.936 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC(O)=CC=CCl"
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.