Results from an EMSL Arrows Request
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The id(s) for emsiles = Oc1ccccc1 theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 73229
Use id=% instead of esmiles to print other entries.
mformula = C6H6O1
iupac = phenol
PubChem = 996
PubChem LCSS = 996
cas = 108-95-2
kegg = C00146 D00033
synonyms = phenol; 108-95-2; carbolic acid; Hydroxybenzene; Phenic acid; Oxybenzene; Phenylic acid; Benzenol; Phenylic alcohol; Monophenol; Phenyl hydrate; Phenyl hydroxide; PhOH; Monohydroxybenzene; Paoscle; Phenole; Izal; Phenol alcohol; Phenyl alcohol; Phenol, liquefied; Acide carbolique; Fenolo; Carbolsaure; Fenosmolin; Fenosmoline; Phenosmolin; Fenol; Liquid phenol; Carbolic oil; 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; Liquefied phenol; 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); NSC 36808; Campho-Phenique Cold Sore Gel; Anbesol; Phenic alcohol; Synthetic phenol; Liquified Phenol; Phenol, dimer; Carbolicum acidum; RCRA waste no. U188; UNII-339NCG44TV; MFCD00002143; UN1671; UN2312; UN2821; AI3-01814; CHEMBL14060; 339NCG44TV; DTXSID5021124; CHEBI:15882; Phenol (or solutions with 5% or more phenol); NSC-36808; Hydroxybenzene solution; Phenol, solid [UN1671] [Poison]; Phenol, molten [UN2312] [Poison]; NCGC00091454-04; Phenol solutions [UN2821] [Poison]; DSSTox_CID_1124; Phenol, >=99.0%; DSSTox_RID_75955; Phenol, sulfurated; DSSTox_GSID_21124; 27073-41-2; Phenol [JAN]; Caswell No. 649; phenylalcohol; hydroxy benzene; Phenol 100 microg/mL in Methanol; Phenol, liquid; Phenol, solid; Baker's p and s; 17442-59-0; CAS-108-95-2; CCRIS 504; FEMA No. 3223; HSDB 113; (14C)Phenol; Phenol [USP:JAN]; PHENOL (2,3,4,5,6-D5); EINECS 203-632-7; EPA Pesticide Chemical Code 064001; Benzophenol; Carbolsaeure; Karbolsaeure; acide phenique; Hydroxy-benzene; Phenol solution; Phenol liquid; Phenol molten; Phenol solutions; Phenol synthetic; Phenol,liquified; Phenolated water; Pandy's reagent; 2-allphenol; Cepastat lozenges; Phenol, labeled with carbon-14; Phenol (liquid); 2-phenyl alcohol; Phenol, liquified; Phenol, synthetic; Phenol, ultrapure; Phenol ACS grade; EINECS 262-972-4; Liquefied phenol BP; Paoscle (TN); Carbolic acid liquid; Phenol polymer-bound; Phenol (TN); Phenol,(S); Phenol, ACS reagent; Carbolic acid, liquid; 1ai7; 1li2; 4i7l; Liquefied phenol (TN); Phenol (JP17/USP); Phenol, detached crystals; Phenol, >=99%; WLN: QR; Liquefied phenol (JP17); bmse000290; bmse010026; C6H5OH; Fenol(DUTCH, POLISH); EC 203-632-7; PHENOL, 80% in ethanol; Phenol, LR, >=99%; 61788-41-8; MLS001065591; Phenol, for molecular biology; BIDD:ER0293; Phenol for disinfection (TN); Phenol, natural, 97%, FG; Phenol, 90% aqueous solution; Cuticura pain relieving ointment; Phenol, AR, >=99.5%; BDBM26187; Phenol for disinfection (JP17); Phenolated water for disinfection; Salicylic acid related compound c; 3f39; Phenol 10 microg/mL in Methanol; Phenol solution, 1.0 M in THF; ENT-1814; NSC36808; ZINC5133329; Tox21_113463; Tox21_201639; Tox21_300042; Phenol 5000 microg/mL in Methanol; phenol;phenol [jan];phenol, pure;phenol phenol [jan] phenol, pure; STL194294; AKOS000119025; Tox21_113463_1; DB03255; MCULE-9943948107; NA 2821; Phenol, BioXtra, >=99.5% (GC); Phenol, SAJ first grade, >=98.0%; 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 solution, 1 M in dichloromethane; Phenol, JIS special grade, >=99.0%; 63496-48-0; 73607-76-8; AM802906; BP-30160; SMR000568492; Phenol, PESTANAL(R), analytical standard; Liquified Phenol (contains 7-10 % water); 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; FT-0693833; P1610; Phenol stock solution, 100 mg/dL, standard; C00146; 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); Q130336; J-610001; Phenol, for molecular biology, ~90% (T), liquid; F1908-0106; Phenol, unstabilized, purified by redistillation, >=99%; Phenol, BioUltra, for molecular biology, >=99.5% (GC); Phenol, United States Pharmacopeia (USP) Reference Standard; UNII-3JYG22FD73 component ISWSIDIOOBJBQZ-UHFFFAOYSA-N; 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, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%; p-Hydroxy polystyrene (100-200 mesh, 0.5-1.5 mmol/g)@CRLFMFCD03703209; 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); Phenol solution, BioReagent, Equilibrated with 10??mM Tris HCl, pH??8.0, 1??mM EDTA, for molecular biology; Phenol solution, BioReagent, Saturated with 0.1 M citrate buffer, pH??4.3 +/- 0.2, 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 = 73229
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-386445-2022-5-6-16:39:44 (download)
lumo-restricted.cube-386445-2022-5-6-16:39:44 (download)
mo_orbital_tifany-162442.out00-513634-2022-7-24-7:15:49 (download)
image_resset: api/image_reset/73229
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 2318.300000 seconds (0 days 0 hours 38 minutes 38 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73229
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{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -307.189418 Hartrees
enthalpy correct.= 0.108131 Hartrees
entropy = 75.244 cal/mol-K
solvation energy = -6.780 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.150 kcal/mol
Honig cavity dispersion = 6.448 kcal/mol
ASA solvent accesible surface area = 257.907 Angstrom2
ASA solvent accesible volume = 239.470 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 1.39677
2 Stretch C1 C6 1.39898
3 Stretch C1 H8 1.08958
4 Stretch C2 C3 1.39685
5 Stretch C2 H9 1.09058
6 Stretch C3 C4 1.40044
7 Stretch C3 H10 1.09295
8 Stretch C4 C5 1.39994
9 Stretch C4 O7 1.37457
10 Stretch C5 C6 1.39454
11 Stretch C5 H11 1.08973
12 Stretch C6 H12 1.09063
13 Stretch O7 H13 0.97104
14 Bend C2 C1 C6 119.28975
15 Bend C2 C1 H8 120.32592
16 Bend C6 C1 H8 120.38434
17 Bend C1 C2 C3 120.48830
18 Bend C1 C2 H9 120.18461
19 Bend C3 C2 H9 119.32709
20 Bend C2 C3 C4 119.78415
21 Bend C2 C3 H10 120.30336
22 Bend C4 C3 H10 119.91249
23 Bend C3 C4 C5 120.09535
24 Bend C3 C4 O7 122.53044
25 Bend C5 C4 O7 117.37420
26 Bend C4 C5 C6 119.55008
27 Bend C4 C5 H11 119.04014
28 Bend C6 C5 H11 121.40978
29 Bend C1 C6 C5 120.79238
30 Bend C1 C6 H12 119.98815
31 Bend C5 C6 H12 119.21947
32 Bend C4 O7 H13 108.56239
33 Dihedral C1 C2 C3 C4 -0.00133
34 Dihedral C1 C2 C3 H10 179.99290
35 Dihedral C1 C6 C5 C4 0.00013
36 Dihedral C1 C6 C5 H11 -179.99466
37 Dihedral C2 C1 C6 C5 0.00194
38 Dihedral C2 C1 C6 H12 -179.99635
39 Dihedral C2 C3 C4 C5 0.00342
40 Dihedral C2 C3 C4 O7 -179.99788
41 Dihedral C3 C2 C1 C6 -0.00133
42 Dihedral C3 C2 C1 H8 179.99573
43 Dihedral C3 C4 C5 C6 -0.00282
44 Dihedral C3 C4 C5 H11 179.99210
45 Dihedral C3 C4 O7 H13 -0.01795
46 Dihedral C4 C3 C2 H9 -179.99903
47 Dihedral C4 C5 C6 H12 179.99843
48 Dihedral C5 C4 C3 H10 -179.99083
49 Dihedral C5 C4 O7 H13 179.98079
50 Dihedral C5 C6 C1 H8 -179.99512
51 Dihedral C6 C1 C2 H9 179.99635
52 Dihedral C6 C5 C4 O7 179.99841
53 Dihedral O7 C4 C3 H10 0.00787
54 Dihedral O7 C4 C5 H11 -0.00667
55 Dihedral H8 C1 C2 H9 -0.00659
56 Dihedral H8 C1 C6 H12 0.00659
57 Dihedral H9 C2 C3 H10 -0.00480
58 Dihedral H11 C5 C6 H12 0.00364
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73229
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{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 66.69 eV
----------
----------
----------
----------
----------
---- ----
--- -- ---
---- ----
---- ----
----------
----------
-- -- -- -
- - - - --
- - - - --
-- -- -- -
6 - - - -
- - - - --
--- -- ---
- - - - --
-- -- -- -
----------
- - - - --
--- -- ---
9 - - - -
7 - - - -
7 - - - -
-- -- -- -
6 - - - -
6 - - - -
9 - - - -
10 - - - -
9 - - - -
- - - - --
---- ---- LUMO= -1.46 eV
HOMO= -5.77 eV ++++ ++++
++++ ++++
++ ++ ++ +
+++ ++ +++
++++++++++
++++ ++++
++++ ++++
++++++++++
-26.71 eV ++++++++++
}})
spin eig occ ---------------------------- restricted -26.71 2.00 restricted -21.34 2.00 restricted -18.69 2.00 restricted -18.41 2.00 restricted -15.53 2.00 restricted -14.96 2.00 restricted -13.53 2.00 restricted -12.29 2.00 restricted -11.52 2.00 restricted -10.72 2.00 restricted -10.34 2.00 restricted -10.22 2.00 restricted -9.62 2.00 restricted -8.78 2.00 restricted -8.47 2.00 restricted -8.24 2.00 restricted -6.58 2.00 restricted -5.77 2.00 restricted -1.46 0.00 restricted -1.08 0.00 restricted -0.42 0.00 restricted -0.09 0.00 restricted 0.17 0.00 restricted 0.65 0.00 restricted 0.85 0.00 restricted 1.07 0.00 restricted 1.13 0.00 restricted 1.65 0.00 restricted 1.94 0.00 restricted 2.01 0.00 restricted 2.23 0.00 restricted 2.60 0.00 restricted 2.65 0.00 restricted 2.76 0.00 restricted 3.02 0.00 restricted 3.07 0.00 restricted 3.16 0.00 restricted 3.27 0.00 restricted 3.32 0.00 restricted 3.39 0.00 restricted 3.44 0.00 restricted 3.66 0.00 restricted 3.83 0.00 restricted 4.30 0.00 restricted 4.78 0.00 restricted 4.79 0.00 restricted 5.10 0.00 restricted 5.19 0.00 restricted 5.38 0.00 restricted 5.57 0.00 restricted 5.98 0.00 restricted 6.02 0.00 restricted 6.50 0.00 restricted 6.74 0.00 restricted 6.89 0.00 restricted 7.23 0.00 restricted 7.44 0.00 restricted 7.48 0.00 restricted 8.22 0.00 restricted 8.62 0.00 restricted 8.86 0.00 restricted 9.20 0.00 restricted 9.24 0.00 restricted 9.60 0.00 restricted 10.34 0.00 restricted 11.28 0.00 restricted 11.40 0.00 restricted 11.57 0.00 restricted 11.82 0.00 restricted 12.44 0.00 restricted 12.77 0.00 restricted 13.10 0.00 restricted 13.17 0.00 restricted 13.40 0.00 restricted 13.73 0.00 restricted 13.91 0.00 restricted 14.49 0.00 restricted 14.71 0.00 restricted 15.05 0.00 restricted 15.37 0.00 restricted 15.50 0.00 restricted 15.64 0.00 restricted 16.08 0.00 restricted 16.47 0.00 restricted 16.52 0.00 restricted 16.58 0.00 restricted 17.04 0.00 restricted 17.10 0.00 restricted 17.54 0.00 restricted 17.83 0.00 restricted 18.00 0.00 restricted 18.08 0.00 restricted 18.19 0.00 restricted 18.19 0.00 restricted 19.88 0.00 restricted 20.36 0.00 restricted 20.49 0.00 restricted 20.89 0.00 restricted 20.99 0.00 restricted 21.64 0.00 restricted 22.09 0.00 restricted 24.00 0.00 restricted 24.65 0.00 restricted 25.16 0.00 restricted 25.16 0.00 restricted 26.27 0.00 restricted 26.64 0.00 restricted 26.81 0.00 restricted 27.35 0.00 restricted 27.51 0.00 restricted 27.86 0.00 restricted 28.04 0.00 restricted 28.93 0.00 restricted 29.55 0.00 restricted 29.74 0.00 restricted 30.14 0.00 restricted 30.53 0.00 restricted 30.96 0.00 restricted 31.49 0.00 restricted 32.24 0.00 restricted 32.55 0.00 restricted 32.76 0.00 restricted 33.14 0.00 restricted 33.25 0.00 restricted 34.05 0.00 restricted 34.55 0.00 restricted 34.69 0.00 restricted 35.04 0.00 restricted 35.29 0.00 restricted 35.52 0.00 restricted 35.98 0.00 restricted 36.11 0.00 restricted 36.79 0.00 restricted 37.17 0.00 restricted 37.34 0.00 restricted 37.70 0.00 restricted 38.81 0.00 restricted 38.97 0.00 restricted 40.12 0.00 restricted 40.35 0.00 restricted 40.61 0.00 restricted 40.86 0.00 restricted 41.06 0.00 restricted 44.38 0.00 restricted 44.93 0.00 restricted 46.67 0.00 restricted 49.19 0.00 restricted 49.98 0.00 restricted 52.16 0.00 restricted 52.32 0.00 restricted 52.32 0.00 restricted 52.42 0.00 restricted 54.11 0.00 restricted 57.11 0.00 restricted 59.60 0.00 restricted 60.72 0.00 restricted 63.17 0.00 restricted 64.41 0.00 restricted 66.69 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 5 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 33.00 5.00 33.00 50.00 33.00 5.00 33.00 100.00 32.98 4.98 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 = 63.676 kcal/mol ( 0.101473) vibrational contribution to enthalpy correction = 65.484 kcal/mol ( 0.104356) vibrational contribution to Entropy = 8.827 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 = 0.104357 kcal/mol ( 65.485 kcal/mol)
- model vibrational DOS enthalpy correction = 0.104361 kcal/mol ( 65.488 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.834 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.839 cal/mol-k)
- original gas Energy = -307.189418 (-192764.269 kcal/mol)
- original gas Enthalpy = -307.081287 (-192696.415 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -307.081286 (-192696.414 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -307.081281 (-192696.412 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000120 ( 75.244 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 75.251 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000120 ( 75.256 cal/mol-k,delta= 0.012)
- original gas Free Energy = -307.117038 (-192718.849 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -307.117040 (-192718.851 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -307.117038 (-192718.849 kcal/mol, delta= 0.000)
- original sol Free Energy = -307.127843 (-192725.630 kcal/mol)
- unadjusted DOS sol Free Energy = -307.127845 (-192725.631 kcal/mol)
- model DOS sol Free Energy = -307.127843 (-192725.630 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.104390 kcal/mol ( 65.505 kcal/mol)
- model vibrational DOS enthalpy correction = 0.104390 kcal/mol ( 65.505 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 9.020 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 9.020 cal/mol-k)
- original gas Energy = -307.189418 (-192764.269 kcal/mol)
- original gas Enthalpy = -307.081287 (-192696.415 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -307.081253 (-192696.394 kcal/mol, delta= 0.021)
- model DOS gas Enthalpy = -307.081253 (-192696.394 kcal/mol, delta= 0.021)
- original gas Entropy = 0.000120 ( 75.244 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 75.437 cal/mol-k,delta= 0.193)
- model DOS gas Entropy = 0.000120 ( 75.437 cal/mol-k,delta= 0.193)
- original gas Free Energy = -307.117038 (-192718.849 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -307.117096 (-192718.886 kcal/mol, delta= -0.036)
- model DOS gas Free Energy = -307.117096 (-192718.886 kcal/mol, delta= -0.036)
- original sol Free Energy = -307.127843 (-192725.630 kcal/mol)
- unadjusted DOS sol Free Energy = -307.127901 (-192725.666 kcal/mol)
- model DOS sol Free Energy = -307.127901 (-192725.666 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.104479 kcal/mol ( 65.561 kcal/mol)
- model vibrational DOS enthalpy correction = 0.104497 kcal/mol ( 65.573 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.638 cal/mol-k)
- model vibrational DOS Entropy = 0.000015 ( 9.657 cal/mol-k)
- original gas Energy = -307.189418 (-192764.269 kcal/mol)
- original gas Enthalpy = -307.081287 (-192696.415 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -307.081164 (-192696.338 kcal/mol, delta= 0.077)
- model DOS gas Enthalpy = -307.081146 (-192696.327 kcal/mol, delta= 0.089)
- original gas Entropy = 0.000120 ( 75.244 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000121 ( 76.055 cal/mol-k,delta= 0.811)
- model DOS gas Entropy = 0.000121 ( 76.074 cal/mol-k,delta= 0.830)
- original gas Free Energy = -307.117038 (-192718.849 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -307.117300 (-192719.014 kcal/mol, delta= -0.165)
- model DOS gas Free Energy = -307.117291 (-192719.008 kcal/mol, delta= -0.159)
- original sol Free Energy = -307.127843 (-192725.630 kcal/mol)
- unadjusted DOS sol Free Energy = -307.128106 (-192725.794 kcal/mol)
- model DOS sol Free Energy = -307.128096 (-192725.789 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.311
2 -0.000 0.044
3 -0.000 0.072
4 -0.000 0.286
5 0.000 0.376
6 0.000 0.062
7 217.200 0.592
8 357.110 42.669
9 385.780 6.243
10 403.450 0.697
11 490.850 6.137
12 502.860 1.284
13 612.470 0.148
14 675.030 14.599
15 729.790 22.114
16 782.990 0.029
17 805.910 12.574
18 846.020 2.199
19 915.620 0.090
20 935.400 0.114
21 986.410 0.703
22 1008.120 9.947
23 1084.910 6.094
24 1139.280 14.023
25 1153.610 6.982
26 1167.580 70.737
27 1255.540 21.738
28 1325.500 5.308
29 1355.600 7.145
30 1451.570 11.940
31 1500.290 51.330
32 1593.240 19.875
33 1604.880 15.650
34 3084.490 1.957
35 3101.600 0.876
36 3112.590 2.433
37 3130.290 2.289
38 3134.750 0.415
39 3712.230 29.917
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
21760 355.459 347.755 340.238 -316.565 23.673 AB --> A + B "Oc1ccccc1 --> [O]c1ccccc1 ^{-1} + [H] ^{1}"
21759 355.459 347.755 340.238 -316.565 23.673 AB --> A + B "Oc1ccccc1 --> [O]c1ccccc1 ^{-1} + [H] ^{1}"
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.