3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = Cl[CH]Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} are: 49406
Use id=% instead of esmiles to print other entries.
mformula = C1Cl2H1
iupac = dichloromethane cation
PubChem = 6344
PubChem LCSS = 6344
cas = 75-09-2
kegg = C02271 D02330
synonyms = DICHLOROMETHANE; Methylene chloride; 75-09-2; Methylene dichloride; Methane, dichloro-; Methylene bichloride; Methane dichloride; Solaesthin; Solmethine; Freon 30; Narkotil; Aerothene MM; Metylenu chlorek; Chlorure de methylene; Metaclen; Soleana VDA; CH2Cl2; Khladon 30; Dichlormethan; F 30 (chlorocarbon); Methylenum chloratum; RCRA waste number U080; NCI-C50102; R 30; R30 (refrigerant); Caswell No. 568; Methoklone; HCC 30; Salesthin; dichloro-methane; Metylenu chlorek [Polish]; UNII-588X2YUY0A; CCRIS 392; HSDB 66; NSC 406122; UN 1593; Chlorure de methylene [French]; F 30; YMWUJEATGCHHMB-UHFFFAOYSA-N; Methylene chloride [NF]; EINECS 200-838-9; UN1593; DICHLOROMETHANE, NF; RCRA waste no. U080; DICHLOROMETHANE, ACS; EPA Pesticide Chemical Code 042004; BRN 1730800; AI3-01773; 588X2YUY0A; CHEBI:15767; MFCD00000881; Methylene chloride (NF); Chloride, Methylene; Bichloride, Methylene; Dichloride, Methylene; Methylene Chloride [USAN]; dichioromethane; dichlormetane; dichlormethane; dichloromeihane; dichlorometan; dichlorometane; dichloromethan; dichoromethane; dicloromethane; methylenchoride; metylenchloride; Dichloromethane, 99+%, extra pure, stabilized with amylene; Dichloromethane, 99+%, extra pure, stabilized with ethanol; Dichloromethane, 99.8%, for HPLC, stabilized with amylene; Methylenchlorid; Plastisolve; Solaesthie; Aerothene; Driverit; Narkotie; Nevolin; dichlor-methane; Dichloromethane, 99.5%, for analysis, stabilized with ethanol; Dichloromethane, 99.6%, ACS reagent, stabilized with amylene; Dichloromethane, 99.8%, for HPLC, stabilized with methanol; Dichloromethane, 99.8+%, for analysis, stabilized with amylene; Dichloromethane, 99.9%, Extra Dry, stabilized, AcroSeal(R); dichlorometliane; dichlorornethane; dicliloromethane; methylenchloride; methylenechlorid; methYIenechlorid; di-chloromethane; dichloro methane; dichloromethane-; methlyenechloride; methylenechloride; Dichloromethane, 99.8%, for spectroscopy, stabilized with amylene; Dichloromethane, for residue and pestic. anal., stab. with amylene; Dichloromethane, suitable for 5000 per JIS, for residue analysis; methlene chloride; methyene chloride; methylen chloride; methylene chlorie; methylene cloride; metylene chloride; Methylene choride; Dichloromethane, 99.5%, for spectroscopy ACS, stabilized with amylene; Dichloromethane, 99.9%, for peptide synthesis, stabilized with amylene; mehtylene chloride; methlyene chloride; methylene,chloride; methylene-chloride; Di-cle; dichloro -methane; dichloro- methane; methylenedichloride; Refrigerant 30; Distillex DS3; Dichloromethane, 99.8%, Extra Dry over Molecular Sieve, Stabilized, AcroSeal(R); Dichloromethane, ACS reagent, >=99.5%, contains 40-150 ppm amylene as stabilizer; M-clean D; methyl ene chloride; Dichloromethane, 99.9%, for residue analysis, for anal.of polyarom.hydrocarb., stab.with amylene; Dichloromethane (Methylene Chloride); MeCl2; QMABHXaIh@; methylene di chloride; N,N-methylenechloride; Methylene chloride ACS; Cl2CH2; H2CCl2; METHYLENE CHLORIDE (DICHLOROMETHANE); AC1L1MBL; DSSTox_CID_868; ACMC-1BFR1; Dichloromethane, for HPLC; EC 200-838-9; NCIMech_000221; AC1O5DP8; AC1Q3UP8; WLN: G1G; Dichloromethane, HPLC Grade; DSSTox_RID_75836; DSSTox_GSID_20868; 4-01-00-00035 (Beilstein Handbook Reference); Dichloromethane, >=99.9%; KSC237A3D; CHEMBL45967; Methylene Chloride (Recovered); Dichloromethane, AR, >=99%; Freon 30, R-30, DCe; CTK1D7031; Dichloromethane Reagent Grade ACS; MolPort-001-757-423; UN 1593, MDC; Dichloromethane, LR, >=99.5%; Dichloromethane, purification grade; Dichloromethane, analytical standard; KS-00000W6J; Tox21_202526; ANW-42404; NSC406122; STL264204; Dichloromethane [UN1593] [Poison]; AKOS009031498; InChI=1/CH2Cl2/c2-1-3/h1H; Dichloromethane [UN1593] [Poison]; Dichloromethane, ACS reagent, 99.5%; LS-1655; MCULE-1114735075; NSC-406122; RL04864; RTR-037666; TRA0007256; CAS-75-09-2; Dichloromethane, for HPLC, >=99.7%; NCGC00091504-01; NCGC00260075-01; AN-23837; KB-76510; SC-26935; Dichloromethane 100 microg/mL in Methanol; Dichloromethane, suitable for PCB analysis; AB1007261; Dichloromethane 1000 microg/mL in Methanol; TR-037666; D0529; D3478; FT-0624716; M0629; Dichloromethane, for HPLC, >=99.8% (GC); Dichloromethane, SAJ first grade, >=99.0%; Dichloromethane, Selectophore(TM), >=99.5%; C02271; D02330; Dichloromethane, analytical standard, stabilized; Dichloromethane, JIS special grade, >=99.0%; Dideuteromethylenechloride; Methylene chloride-d2; 300062X; L023970; J-610006; I14-19640; Methylene Chloride HPLC grade Stabilized with Amylene; Dichloromethane solution, contains 10 % (v/v) methanol; Dichloromethane, ACS, 99.5% min., stabilized 500ml; Dichloromethane, glass distilled HRGC/HPLC trace grade; Dichloromethane, TLC high-purity grade, >=99.8% (GC); Dichloromethane, special, 99.9%, contains 40-60 ppm Amylene; Dichloromethane, for HPLC, >=99.8%, contains amylene as stabilizer; Dichloromethane, Selectophore(TM), >=99.5% (GC), inhibitor-free; Dichloromethane, suitable for 300 per JIS, for residue analysis; Dichloromethane, technical grade, 95%, contains 40-60 ppm Amylene; Methylene chloride, European Pharmacopoeia (EP) Reference Standard; Dichloromethane, puriss. p.a., ACS reagent, reag. ISO, >=99.9% (GC); Dichloromethane, UV HPLC spectroscopic, 99.9%, contains 40-60 ppm Amylene; Dichloromethane solution, 10 % (v/v) in methanol, 1 % (v/v) in ammonium hydroxide; Dichloromethane solution, certified reference material, 200 mug/mL in methanol; Dichloromethane solution, certified reference material, 5000 mug/mL in methanol; Dichloromethane, 99.9%, Extra Dry, stabilized, AcroSeal(R), package of 4x25ML bottles; Dichloromethane, ACS reagent, >=99.5%, contains 50 ppm amylene as stabilizer; Dichloromethane, anhydrous, >=99.8%, contains 40-150 ppm amylene as stabilizer; Dichloromethane, anhydrous, contains 40-150 ppm amylene as stabilizer, ZerO2(TM), >=99.8%; Dichloromethane, biotech. grade, 99.9%, contains 40-150 ppm amylene as stabilizer; Dichloromethane, contains 40-150 ppm amylene as stabilizer, ACS reagent, >=99.5%; Dichloromethane, for HPLC, >=99.9%, contains 40-150 ppm amylene as stabilizer; Dichloromethane, puriss., meets analytical specification of Ph.??Eur., NF, >=99% (GC); Dichloromethane, suitable for 1000 per JIS, >=99.5%, for residue analysis; Methylene Chloride, Pharmaceutical Secondary Standard; Certified Reference Material; Dichloromethane, >=99.9%, capillary GC grade, suitable for environmental analysis, contains amylene as stabilizer; Dichloromethane, ACS spectrophotometric grade, >=99.5%, contains 50-150 ppm amylene as stabilizer; Dichloromethane, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%, contains 50-150 ppm amylene as stabilizer; Dichloromethane, Laboratory Reagent, >=99.9% (without stabilizer, GC), contains 0.1-0.4% ethanol as stabilizer; Dichloromethane, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%, contains 40-60 ppm Amylene; Dichloromethane, puriss. p.a., ACS reagent, reag. ISO, dried, >=99.8% (GC), <=0.001% water; M.C; Residual Solvent Class 2 - Methylene chloride, United States Pharmacopeia (USP) Reference Standard
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 = 49406
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-741390-2019-1-27-19:57:26 (download)
lumo-restricted.cube-741390-2019-1-27-19:57:26 (download)
mo_orbital_nwchemarrows-orbital.out-451519-2019-8-6-22:37:40 (download)
image_resset: api/image_reset/49406
Calculation performed by we31869
Numbers of cpus used for calculation = 4
Calculation walltime = 297.400000 seconds (0 days 0 hours 4 minutes 57 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 49406
iupac = dichloromethane cation
mformula = C1Cl2H1
inchi = InChI=1S/CHCl2/c2-1-3/h1H
inchikey = ZJULYDCRWUEPTK-UHFFFAOYSA-N
esmiles = Cl[CH]Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -958.807675 Hartrees
enthalpy correct.= 0.021656 Hartrees
entropy = 64.431 cal/mol-K
solvation energy = -66.909 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.821 kcal/mol
Honig cavity dispersion = 4.804 kcal/mol
ASA solvent accesible surface area = 192.148 Angstrom2
ASA solvent accesible volume = 196.437 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.63341
2 Stretch C2 H3 1.08723
3 Stretch C2 Cl4 1.63348
4 Bend Cl1 C2 H3 118.02638
5 Bend Cl1 C2 Cl4 123.94736
6 Bend H3 C2 Cl4 118.02625
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 49406
iupac = dichloromethane cation
mformula = C1Cl2H1
InChI = InChI=1S/CHCl2/c2-1-3/h1H
smiles = Cl[CH]Cl
esmiles = Cl[CH]Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.32 eV
--- -- ---
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- - - - --
---- ----
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---- ----
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--- -- ---
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--- -- ---
---- ----
--- -- ---
-- -- -- -
6 - - - -
- - - - --
---- ----
7 - - - -
-- -- -- -
--- -- ---
---------- LUMO= -5.08 eV
HOMO= -10.53 eV +++ ++ +++
++++++++++
++++++++++
++++++++++
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-27.73 eV ++++++++++
spin eig occ ---------------------------- restricted -27.73 2.00 restricted -25.44 2.00 restricted -19.07 2.00 restricted -15.52 2.00 restricted -14.99 2.00 restricted -13.15 2.00 restricted -10.88 2.00 restricted -10.67 2.00 restricted -10.53 2.00 restricted -5.08 0.00 restricted -1.12 0.00 restricted -0.07 0.00 restricted 0.37 0.00 restricted 0.91 0.00 restricted 1.45 0.00 restricted 1.51 0.00 restricted 2.26 0.00 restricted 2.49 0.00 restricted 2.61 0.00 restricted 2.62 0.00 restricted 2.95 0.00 restricted 3.14 0.00 restricted 3.18 0.00 restricted 3.83 0.00 restricted 4.81 0.00 restricted 4.87 0.00 restricted 8.58 0.00 restricted 8.79 0.00 restricted 8.86 0.00 restricted 8.93 0.00 restricted 9.75 0.00 restricted 10.45 0.00 restricted 10.81 0.00 restricted 10.91 0.00 restricted 10.95 0.00 restricted 11.15 0.00 restricted 11.39 0.00 restricted 12.12 0.00 restricted 12.36 0.00 restricted 12.54 0.00 restricted 12.73 0.00 restricted 14.06 0.00 restricted 14.21 0.00 restricted 15.87 0.00 restricted 15.99 0.00 restricted 17.83 0.00 restricted 20.37 0.00 restricted 21.19 0.00 restricted 21.38 0.00 restricted 22.30 0.00 restricted 26.75 0.00 restricted 28.27 0.00 restricted 28.29 0.00 restricted 28.66 0.00 restricted 32.84 0.00 restricted 35.31 0.00 restricted 36.58 0.00 restricted 38.35 0.00 restricted 46.59 0.00 restricted 47.32 0.00 restricted 58.59 0.00 restricted 59.40 0.00 restricted 60.21 0.00 restricted 60.78 0.00 restricted 61.81 0.00 restricted 62.03 0.00 restricted 62.27 0.00 restricted 62.29 0.00 restricted 62.69 0.00 restricted 64.90 0.00 restricted 64.95 0.00 restricted 66.22 0.00 restricted 66.83 0.00 restricted 67.32 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 1.00 6.00 50.00 6.00 1.00 6.00 100.00 6.00 1.00 6.00 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 = 10.896 kcal/mol ( 0.017364) vibrational contribution to enthalpy correction = 11.220 kcal/mol ( 0.017880) vibrational contribution to Entropy = 1.556 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 = 0.017881 kcal/mol ( 11.220 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017883 kcal/mol ( 11.222 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.558 cal/mol-k)
- model vibrational DOS Entropy = 0.000002 ( 1.560 cal/mol-k)
- original gas Energy = -958.807675 (-601660.895 kcal/mol)
- original gas Enthalpy = -958.786019 (-601647.306 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -958.786019 (-601647.306 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -958.786017 (-601647.305 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000103 ( 64.431 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.432 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000103 ( 64.434 cal/mol-k,delta= 0.003)
- original gas Free Energy = -958.816633 (-601666.516 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -958.816633 (-601666.516 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -958.816632 (-601666.516 kcal/mol, delta= 0.000)
- original sol Free Energy = -958.923259 (-601733.425 kcal/mol)
- unadjusted DOS sol Free Energy = -958.923260 (-601733.426 kcal/mol)
- model DOS sol Free Energy = -958.923259 (-601733.425 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.017887 kcal/mol ( 11.224 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017887 kcal/mol ( 11.224 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.588 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.588 cal/mol-k)
- original gas Energy = -958.807675 (-601660.895 kcal/mol)
- original gas Enthalpy = -958.786019 (-601647.306 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -958.786013 (-601647.302 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -958.786013 (-601647.302 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000103 ( 64.431 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.462 cal/mol-k,delta= 0.031)
- model DOS gas Entropy = 0.000103 ( 64.462 cal/mol-k,delta= 0.031)
- original gas Free Energy = -958.816633 (-601666.516 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -958.816641 (-601666.521 kcal/mol, delta= -0.005)
- model DOS gas Free Energy = -958.816641 (-601666.521 kcal/mol, delta= -0.005)
- original sol Free Energy = -958.923259 (-601733.425 kcal/mol)
- unadjusted DOS sol Free Energy = -958.923268 (-601733.431 kcal/mol)
- model DOS sol Free Energy = -958.923268 (-601733.431 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.017905 kcal/mol ( 11.236 kcal/mol)
- model vibrational DOS enthalpy correction = 0.017905 kcal/mol ( 11.236 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.693 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.693 cal/mol-k)
- original gas Energy = -958.807675 (-601660.895 kcal/mol)
- original gas Enthalpy = -958.786019 (-601647.306 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -958.785995 (-601647.290 kcal/mol, delta= 0.016)
- model DOS gas Enthalpy = -958.785994 (-601647.290 kcal/mol, delta= 0.016)
- original gas Entropy = 0.000103 ( 64.431 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000103 ( 64.568 cal/mol-k,delta= 0.137)
- model DOS gas Entropy = 0.000103 ( 64.568 cal/mol-k,delta= 0.137)
- original gas Free Energy = -958.816633 (-601666.516 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -958.816673 (-601666.541 kcal/mol, delta= -0.025)
- model DOS gas Free Energy = -958.816673 (-601666.541 kcal/mol, delta= -0.025)
- original sol Free Energy = -958.923259 (-601733.425 kcal/mol)
- unadjusted DOS sol Free Energy = -958.923300 (-601733.451 kcal/mol)
- model DOS sol Free Energy = -958.923300 (-601733.450 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 5.043
2 -0.000 0.491
3 0.000 0.749
4 0.000 0.645
5 0.000 3.110
6 0.000 2.182
7 356.390 0.380
8 840.560 5.032
9 898.620 4.324
10 1045.710 77.672
11 1327.810 10.966
12 3156.390 9.405
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZJULYDCRWUEPTK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21501 407.713 401.770 394.298 -258.269 37.430 AB --> A + B "Cl[CH]Cl mult{2} --> [Cl]=C=[Cl] + [H] ^{1} + [SHE]"
21500 407.713 401.770 394.298 -258.269 37.430 AB --> A + B "Cl[CH]Cl mult{2} --> [Cl]=C=[Cl] + [H] ^{1} + [SHE]"
21459 106.888 101.580 94.668 -39.330 55.337 AB --> A + B "Cl[CH]Cl ^{-1} --> Cl[C]Cl + [H] ^{-1}"
21458 106.888 101.580 94.668 -39.330 55.337 AB --> A + B "Cl[CH]Cl ^{-1} --> Cl[C]Cl + [H] ^{-1}"
21456 400.051 394.168 386.595 -256.094 31.901 AB --> A + B "Cl[CH]Cl ^{-1} --> Cl[C]Cl ^{-1} mult{2} + [H] ^{1} + [SHE]"
21455 400.051 394.168 386.595 -256.094 31.901 AB --> A + B "Cl[CH]Cl ^{-1} --> Cl[C]Cl ^{-1} mult{2} + [H] ^{1} + [SHE]"
20823 -10.030 -11.542 -20.288 0.000 78.312 AB --> A + B "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
20822 -10.030 -11.542 -20.288 0.000 78.312 AB --> A + B "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
20609 384.140 381.864 372.592 -157.131 215.461 AB --> A + B "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
20608 384.140 381.864 372.592 -157.131 215.461 AB --> A + B "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
20412 -16.933 -18.574 -27.287 -79.258 -7.944 AB --> A + B "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
20411 -16.933 -18.574 -27.287 -79.258 -7.944 AB --> A + B "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
19927 -94.436 -91.994 -83.253 40.819 -42.433 A + B --> AB "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)O ^{-1} xc{m06-2x}"
19870 -64.876 -62.008 -60.139 7.615 -52.524 AB + C --> AC + B "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> Cl[CH]O mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
19365 -398.867 -393.456 -388.708 252.887 -37.220 A + B --> AB "Cl[CH]Cl ^{-1} + [H+] ^{1} + [SHE] --> ClCCl ^{-1} mult{2}"
18290 -49.073 -49.177 -40.923 26.448 -14.475 A + B --> AB "[CH](Cl)Cl xc{pbe} + [SH-] xc{pbe} --> [CH-](Cl)(Cl)S xc{pbe}"
17567 -380.574 -373.117 -364.961 310.285 -54.676 A + B --> AB "Cl[CH]Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
17489 -409.713 -402.931 -395.260 256.230 -40.430 A + B --> AB "Cl[CH]Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
17278 -38.310 -34.139 -31.812 0.748 -31.064 A + B --> AB "Cl[CH]Cl ^{-1} + [OH-] ^{-1} --> OC(Cl)Cl ^{-2}"
17272 -397.302 -391.899 -387.080 252.778 -35.701 A + B --> AB "Cl[CH]Cl ^{-1} + [H+] ^{1} + [SHE] --> ClCCl ^{-1} mult{2}"
17265 402.184 399.685 391.287 -159.590 231.697 AB --> A + B "Cl[CH]Cl mult{2} --> [CH]=[Cl] ^{-1} mult{2} + [Cl] ^{1}"
17264 402.184 399.685 391.287 -159.590 231.697 AB --> A + B "Cl[CH]Cl mult{2} --> [CH]=[Cl] ^{-1} mult{2} + [Cl] ^{1}"
17261 130.473 128.499 119.642 -94.452 123.790 AB --> A + B "ClC(Cl)Cl ^{1} mult{2} + [SHE] --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
17260 130.473 128.499 119.642 -94.452 123.790 AB --> A + B "ClC(Cl)Cl ^{1} mult{2} + [SHE] --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
17252 365.683 359.165 351.033 -315.048 35.985 AB --> A + B "Cl[CH]Cl mult{2} --> [Cl]=C=[Cl] ^{-1} mult{2} + [H] ^{1}"
17251 365.683 359.165 351.033 -315.048 35.985 AB --> A + B "Cl[CH]Cl mult{2} --> [Cl]=C=[Cl] ^{-1} mult{2} + [H] ^{1}"
17250 205.448 204.371 196.895 -231.790 63.706 AB --> A + B "Cl[CH]Cl ^{-1} + [SHE] --> [CH]Cl + [Cl] ^{-2} mult{2}"
17249 205.448 204.371 196.895 -231.790 63.706 AB --> A + B "Cl[CH]Cl ^{-1} + [SHE] --> [CH]Cl + [Cl] ^{-2} mult{2}"
17135 164.842 163.502 155.204 -35.499 119.705 AB --> A + B "ClC(Cl)Cl ^{1} mult{2} --> Cl[CH]Cl mult{2} + [Cl] ^{1}"
17134 164.842 163.502 155.204 -35.499 119.705 AB --> A + B "ClC(Cl)Cl ^{1} mult{2} --> Cl[CH]Cl mult{2} + [Cl] ^{1}"
16812 -384.051 -376.707 -368.607 0.000 -368.607 A + B --> AB "Cl[CH]Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
16811 -410.274 -403.409 -395.745 0.000 -297.145 A + B --> AB "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
15644 37.960 36.978 29.648 -21.251 8.396 AB --> A + B "Cl[CH]Cl ^{-1} theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15643 37.960 36.978 29.648 -21.251 8.396 AB --> A + B "Cl[CH]Cl ^{-1} theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15642 -385.993 -378.292 -370.069 315.103 -54.966 A + B --> AB "Cl[CH]Cl ^{-1} theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)Cl theory{ccsd(t)}"
15639 6.760 6.463 0.754 -14.966 -14.212 AB --> A + B "Cl[CH-](Cl)Cl theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15638 6.760 6.463 0.754 -14.966 -14.212 AB --> A + B "Cl[CH-](Cl)Cl theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15637 8.760 7.143 -0.747 -80.205 17.648 AB --> A + B "Cl[CH]Cl mult{2} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15636 8.760 7.143 -0.747 -80.205 17.648 AB --> A + B "Cl[CH]Cl mult{2} theory{ccsd(t)} + SHE theory{ccsd(t)} --> [CH]Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15635 -24.371 -22.908 -21.080 -8.447 -29.528 AB + C --> AC + B "Cl[CH]Cl mult{2} theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> Cl[CH]S mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15634 -59.421 -56.644 -54.861 12.953 -41.907 AB + C --> AC + B "Cl[CH]Cl mult{2} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Cl[CH]O mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15633 -44.190 -43.859 -35.640 23.563 -12.077 A + B --> AB "Cl[CH]Cl mult{2} theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> S[CH-](Cl)Cl mult{2} theory{ccsd(t)}"
15632 -89.202 -87.008 -78.459 46.488 -31.971 A + B --> AB "Cl[CH]Cl mult{2} theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> O[CH-](Cl)Cl mult{2} theory{ccsd(t)}"
15631 423.086 417.357 409.980 -256.956 54.424 AB --> A + B "Cl[CH]Cl mult{2} theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)}"
15630 423.086 417.357 409.980 -256.956 54.424 AB --> A + B "Cl[CH]Cl mult{2} theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)}"
15629 -5.476 -7.102 -15.812 -79.187 3.601 AB --> A + B "C(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15628 -5.476 -7.102 -15.812 -79.187 3.601 AB --> A + B "C(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> Cl[CH]Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
15574 -415.194 -408.127 -400.463 256.150 -45.714 A + B --> AB "Cl[CH]Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + SHE theory{ccsd(t)} --> C(Cl)Cl theory{ccsd(t)}"
15555 381.572 379.298 370.028 -157.091 212.937 AB --> A + B "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
15554 381.572 379.298 370.028 -157.091 212.937 AB --> A + B "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
15533 -11.861 -13.374 -22.062 -79.038 -2.500 AB --> A + B "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
15532 -11.861 -13.374 -22.062 -79.038 -2.500 AB --> A + B "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
15473 -19.501 -21.140 -29.851 -79.217 -10.468 AB --> A + B "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
15472 -19.501 -21.140 -29.851 -79.217 -10.468 AB --> A + B "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
15396 -25.388 -23.881 -21.993 -8.458 -30.452 AB + C --> AC + B "Cl[CH]Cl mult{2} xc{m06-2x} + [SH-] xc{m06-2x} --> Cl[CH]S mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
15395 -24.890 -23.466 -21.662 -8.398 -30.060 AB + C --> AC + B "Cl[CH]Cl mult{2} xc{pbe0} + [SH-] xc{pbe0} --> Cl[CH]S mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
15394 -23.706 -22.359 -20.554 -8.358 -28.911 AB + C --> AC + B "Cl[CH]Cl mult{2} xc{pbe} + [SH-] xc{pbe} --> Cl[CH]S mult{2} xc{pbe} + [Cl-] xc{pbe}"
15393 -25.353 -23.891 -22.063 -8.447 -30.510 AB + C --> AC + B "Cl[CH]Cl mult{2} xc{b3lyp} + [SH-] xc{b3lyp} --> Cl[CH]S mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
15392 -24.630 -23.087 -21.039 0.000 -21.039 AB + C --> AC + B "Cl[CH]Cl mult{2} theory{pspw4} + [SH-] theory{pspw4} --> Cl[CH]S mult{2} theory{pspw4} + [Cl-] theory{pspw4}"
15296 423.308 417.458 410.062 -256.755 54.707 AB --> A + B "Cl[CH]Cl xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
15295 423.308 417.458 410.062 -256.755 54.707 AB --> A + B "Cl[CH]Cl xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x}"
15294 423.304 417.544 410.169 -256.856 54.712 AB --> A + B "Cl[CH]Cl xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
15293 423.304 417.544 410.169 -256.856 54.712 AB --> A + B "Cl[CH]Cl xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0}"
15292 421.869 416.366 409.027 -257.097 53.330 AB --> A + B "Cl[CH]Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
15291 421.869 416.366 409.027 -257.097 53.330 AB --> A + B "Cl[CH]Cl xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + SHE xc{pbe} + [H+] xc{pbe}"
15290 425.922 420.192 412.815 -256.956 57.260 AB --> A + B "Cl[CH]Cl xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
15289 425.922 420.192 412.815 -256.956 57.260 AB --> A + B "Cl[CH]Cl xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp}"
15288 421.059 415.473 408.130 0.000 309.530 AB --> A + B "Cl[CH]Cl theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
15287 421.059 415.473 408.130 0.000 309.530 AB --> A + B "Cl[CH]Cl theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4}"
15276 -27.110 -29.098 -38.146 0.000 60.454 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15275 -27.110 -29.098 -38.146 0.000 60.454 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15274 -3.510 -5.079 -13.770 0.000 -13.770 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15273 -3.510 -5.079 -13.770 0.000 -13.770 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15165 39.200 38.085 30.561 -25.644 4.917 AB --> A + B "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
15164 39.200 38.085 30.561 -25.644 4.917 AB --> A + B "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
15163 36.347 35.301 27.801 -25.594 2.207 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
15162 36.347 35.301 27.801 -25.594 2.207 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
15161 40.994 40.145 32.775 -25.990 6.785 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
15160 40.994 40.145 32.775 -25.990 6.785 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
15152 37.741 36.758 29.428 -21.251 8.177 AB --> A + B "Cl[CH]Cl ^{-1} + --> [CH]Cl mult{3} + [Cl-]"
15151 37.741 36.758 29.428 -21.251 8.177 AB --> A + B "Cl[CH]Cl ^{-1} + --> [CH]Cl mult{3} + [Cl-]"
15147 -64.877 -62.008 -60.140 13.465 -46.675 AB + C --> AC + B "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> Cl[CH]O mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
15146 -61.400 -58.619 -56.847 12.883 -43.964 AB + C --> AC + B "Cl[CH]Cl xc{pbe0} + [OH-] xc{pbe0} --> Cl[CH]O mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
15145 -56.510 -53.891 -52.187 12.514 -39.674 AB + C --> AC + B "Cl[CH]Cl xc{pbe} + [OH-] xc{pbe} --> Cl[CH]O mult{2} xc{pbe} + [Cl-] xc{pbe}"
15144 -60.428 -57.650 -55.868 12.953 -42.914 AB + C --> AC + B "Cl[CH]Cl xc{b3lyp} + [OH-] xc{b3lyp} --> Cl[CH]O mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
15143 -51.943 -49.222 -47.480 0.000 -47.480 AB + C --> AC + B "Cl[CH]Cl theory{pspw4} + [OH-] theory{pspw4} --> Cl[CH]O mult{2} theory{pspw4} + [Cl-] theory{pspw4}"
15140 -23.725 -21.057 -10.527 0.000 -10.527 A + B --> AB "Cl[CH]Cl theory{pspw4} + [SH-] theory{pspw4} --> [CH-](Cl)(Cl)S theory{pspw4}"
15110 37.549 36.152 28.390 0.000 28.390 AB --> A + B "Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} --> [CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15109 37.549 36.152 28.390 0.000 28.390 AB --> A + B "Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} --> [CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15102 -389.171 -381.592 -373.548 0.000 -373.548 A + B --> AB "Cl[CH]Cl ^{-1} theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)Cl theory{pspw4} xc{pbe0}"
15094 9.277 7.624 -0.349 0.000 98.251 AB --> A + B "Cl[CH]Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15093 9.277 7.624 -0.349 0.000 98.251 AB --> A + B "Cl[CH]Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [CH]Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
15092 -159.991 -154.679 -146.982 0.000 -146.982 A + B --> AB "Cl[CH]Cl theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> ClCCl ^{+1} theory{pspw4} xc{pbe0}"
15091 -63.784 -59.100 -48.448 0.000 -48.448 A + B --> AB "Cl[CH]Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0}"
15056 -46.685 -46.556 -37.980 23.352 -14.628 A + B --> AB "[CH](Cl)Cl xc{m06-2x} + [SH-] xc{m06-2x} --> [CH-](Cl)(Cl)S xc{m06-2x}"
15055 -47.578 -47.502 -39.105 24.775 -14.330 A + B --> AB "[CH](Cl)Cl xc{pbe0} + [SH-] xc{pbe0} --> [CH-](Cl)(Cl)S xc{pbe0}"
15054 -49.073 -49.161 -40.863 26.479 -14.384 A + B --> AB "[CH](Cl)Cl xc{pbe} + [SH-] xc{pbe} --> [CH-](Cl)(Cl)S xc{pbe}"
15026 92.331 86.247 78.775 0.875 79.651 AB --> A + B "[CH](Cl)Cl xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [H] xc{m06-2x}"
15025 92.331 86.247 78.775 0.875 79.651 AB --> A + B "[CH](Cl)Cl xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [H] xc{m06-2x}"
15024 94.344 88.357 80.894 0.695 81.588 AB --> A + B "[CH](Cl)Cl xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [H] xc{pbe0}"
15023 94.344 88.357 80.894 0.695 81.588 AB --> A + B "[CH](Cl)Cl xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [H] xc{pbe0}"
15022 88.663 82.908 75.446 0.717 76.163 AB --> A + B "[CH](Cl)Cl xc{pbe} --> [C](Cl)Cl xc{pbe} + [H] xc{pbe}"
15021 88.663 82.908 75.446 0.717 76.163 AB --> A + B "[CH](Cl)Cl xc{pbe} --> [C](Cl)Cl xc{pbe} + [H] xc{pbe}"
15020 -45.463 -45.131 -36.912 23.563 -13.349 A + B --> AB "[CH](Cl)Cl + [SH-] --> [CH-](Cl)(Cl)S"
15010 92.542 86.599 79.127 0.726 79.854 AB --> A + B "[CH](Cl)Cl --> [C](Cl)Cl + [H]"
15009 92.542 86.599 79.127 0.726 79.854 AB --> A + B "[CH](Cl)Cl --> [C](Cl)Cl + [H]"
15005 -0.656 -2.368 -10.403 -82.223 5.974 AB --> A + B "Cl[CH]Cl mult{2} + [SHE] --> [CH]=[Cl] + [Cl] ^{-1}"
15004 -0.656 -2.368 -10.403 -82.223 5.974 AB --> A + B "Cl[CH]Cl mult{2} + [SHE] --> [CH]=[Cl] + [Cl] ^{-1}"
14921 -90.952 -88.743 -80.105 46.213 -33.891 A + B --> AB "Cl[CH]Cl ^{0} xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)O ^{-1} xc{pbe0}"
14920 -88.127 -86.635 -78.153 47.466 -30.687 A + B --> AB "Cl[CH]Cl ^{0} xc{pbe} + [OH-] xc{pbe} --> C(Cl)(Cl)O ^{-1} xc{pbe}"
14915 -94.436 -91.995 -83.253 46.669 -36.584 A + B --> AB "Cl[CH]Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)O ^{-1} xc{m06-2x}"
14914 -88.753 -86.559 -78.011 46.488 -31.523 A + B --> AB "Cl[CH]Cl xc{b3lyp} + [OH-] xc{b3lyp} --> C(Cl)(Cl)O ^{-1} xc{b3lyp}"
14913 -21.204 -21.794 -28.212 -76.166 -5.779 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
14912 -21.204 -21.794 -28.212 -76.166 -5.779 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
14911 11.485 11.469 5.475 -21.058 -15.582 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
14910 11.485 11.469 5.475 -21.058 -15.582 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
14907 -15.218 -15.774 -22.236 -76.855 -0.491 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
14906 -15.218 -15.774 -22.236 -76.855 -0.491 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
14905 11.393 11.450 5.414 -21.666 -16.252 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
14904 11.393 11.450 5.414 -21.666 -16.252 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
14887 -384.050 -376.698 -368.596 0.000 -368.596 A + B --> AB "Cl[CH]Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
14886 -383.608 -375.797 -367.702 311.258 -56.444 A + B --> AB "Cl[CH]Cl ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
14885 -387.117 -379.431 -371.332 311.359 -59.973 A + B --> AB "Cl[CH]Cl ^{-1} xc{pbe0} + [H+] xc{pbe0} --> C(Cl)Cl xc{pbe0}"
14884 -382.732 -375.266 -367.111 310.265 -56.846 A + B --> AB "Cl[CH]Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
14883 38.559 37.275 29.619 0.000 29.619 AB --> A + B "Cl[CH]Cl ^{-1} theory{pspw4} --> [CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
14882 38.559 37.275 29.619 0.000 29.619 AB --> A + B "Cl[CH]Cl ^{-1} theory{pspw4} --> [CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
14881 35.927 34.609 26.948 -27.603 -0.655 AB --> A + B "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
14880 35.927 34.609 26.948 -27.603 -0.655 AB --> A + B "Cl[CH]Cl ^{-1} xc{m06-2x} --> [CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
14879 36.887 35.706 28.066 -27.674 0.393 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
14878 36.887 35.706 28.066 -27.674 0.393 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe0} --> [CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
14877 38.188 37.154 29.636 -27.928 1.708 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl xc{pbe} + [Cl-] xc{pbe}"
14876 38.188 37.154 29.636 -27.928 1.708 AB --> A + B "Cl[CH]Cl ^{-1} xc{pbe} --> [CH]Cl xc{pbe} + [Cl-] xc{pbe}"
14875 33.712 32.635 25.159 -23.270 1.890 AB --> A + B "Cl[CH]Cl ^{-1} xc{b3lyp} --> [CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
14874 33.712 32.635 25.159 -23.270 1.890 AB --> A + B "Cl[CH]Cl ^{-1} xc{b3lyp} --> [CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
14839 -23.271 -24.689 -33.365 0.000 65.235 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
14838 -23.271 -24.689 -33.365 0.000 65.235 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
14837 -21.979 -22.912 -29.231 -77.810 -8.441 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
14836 -21.979 -22.912 -29.231 -77.810 -8.441 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
14835 7.159 6.902 1.068 -23.755 -22.687 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
14834 7.159 6.902 1.068 -23.755 -22.687 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
14833 10.565 9.007 1.073 0.000 99.673 AB --> A + B "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} --> [CH]Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
14832 10.565 9.007 1.073 0.000 99.673 AB --> A + B "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} --> [CH]Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
14831 6.511 4.821 -3.127 -80.752 14.721 AB --> A + B "Cl[CH]Cl xc{m06-2x} + SHE xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
14830 6.511 4.821 -3.127 -80.752 14.721 AB --> A + B "Cl[CH]Cl xc{m06-2x} + SHE xc{m06-2x} --> [CH]Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
14829 9.737 8.076 0.150 -80.783 17.967 AB --> A + B "Cl[CH]Cl xc{pbe0} + SHE xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
14828 9.737 8.076 0.150 -80.783 17.967 AB --> A + B "Cl[CH]Cl xc{pbe0} + SHE xc{pbe0} --> [CH]Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
14827 11.856 10.331 2.476 -80.045 21.031 AB --> A + B "Cl[CH]Cl xc{pbe} + SHE xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
14826 11.856 10.331 2.476 -80.045 21.031 AB --> A + B "Cl[CH]Cl xc{pbe} + SHE xc{pbe} --> [CH]Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
14825 -166.693 -161.385 -153.693 0.000 -153.693 A + B --> AB "Cl[CH]Cl theory{pspw4} + [H+] theory{pspw4} --> ClCCl ^{+1} theory{pspw4}"
14824 -153.096 -148.158 -140.518 187.895 47.377 A + B --> AB "Cl[CH]Cl xc{m06-2x} + [H+] xc{m06-2x} --> ClCCl ^{+1} xc{m06-2x}"
14823 -158.355 -153.185 -145.506 188.066 42.560 A + B --> AB "Cl[CH]Cl xc{pbe0} + [H+] xc{pbe0} --> ClCCl ^{+1} xc{pbe0}"
14822 -165.509 -160.536 -152.919 188.138 35.218 A + B --> AB "Cl[CH]Cl xc{pbe} + [H+] xc{pbe} --> ClCCl ^{+1} xc{pbe}"
14821 -160.642 -155.372 -147.704 187.995 40.291 A + B --> AB "Cl[CH]Cl xc{b3lyp} + [H+] xc{b3lyp} --> ClCCl ^{+1} xc{b3lyp}"
14820 -62.066 -57.649 -47.055 0.000 -47.055 A + B --> AB "Cl[CH]Cl theory{pspw4} + [OH-] theory{pspw4} --> C(Cl)(Cl)O ^{-1} theory{pspw4}"
14806 2.952 2.013 -6.227 0.000 -6.227 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
14805 2.952 2.013 -6.227 0.000 -6.227 AB --> A + B "C(Cl)(Cl)Cl ^{-1} theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
14804 -412.772 -405.610 -397.924 0.000 -299.324 A + B --> AB "Cl[CH]Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)Cl theory{pspw4} xc{pbe0}"
14803 -10.495 -12.203 -21.048 0.000 77.552 AB --> A + B "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
14802 -10.495 -12.203 -21.048 0.000 77.552 AB --> A + B "C(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> Cl[CH]Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
14799 3.372 1.756 -6.134 -80.205 12.261 AB --> A + B "Cl[CH]Cl xc{b3lyp} + SHE xc{b3lyp} --> [CH]Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
14798 3.372 1.756 -6.134 -80.205 12.261 AB --> A + B "Cl[CH]Cl xc{b3lyp} + SHE xc{b3lyp} --> [CH]Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
14795 -381.927 -374.226 -366.003 315.093 -50.910 A + B --> AB "Cl[CH]Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
14794 -27.298 -28.230 -34.497 -73.920 -9.817 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
14793 -27.298 -28.230 -34.497 -73.920 -9.817 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> Cl[CH]Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
14792 7.070 6.773 1.065 -14.966 -13.901 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> Cl[CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
14791 7.070 6.773 1.065 -14.966 -13.901 AB --> A + B "C(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> Cl[CH]Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
14790 -410.273 -403.400 -395.734 0.000 -297.134 A + B --> AB "Cl[CH]Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)Cl theory{pspw4}"
14789 -416.297 -409.061 -401.390 256.149 -46.640 A + B --> AB "Cl[CH]Cl xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
14788 -413.728 -406.655 -398.983 256.170 -44.213 A + B --> AB "Cl[CH]Cl xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> C(Cl)Cl xc{pbe0}"
14787 -411.870 -405.080 -397.411 256.210 -42.600 A + B --> AB "Cl[CH]Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)Cl xc{pbe}"
14786 -416.295 -409.229 -401.565 256.140 -46.826 A + B --> AB "Cl[CH]Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
14785 -10.031 -11.534 -20.310 0.000 78.290 AB --> A + B "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
14784 -10.031 -11.534 -20.310 0.000 78.290 AB --> A + B "C(Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> Cl[CH]Cl theory{pspw4} + [Cl-] theory{pspw4}"
14783 -8.432 -10.189 -18.980 -79.915 -0.296 AB --> A + B "C(Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
14782 -8.432 -10.189 -18.980 -79.915 -0.296 AB --> A + B "C(Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> Cl[CH]Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
14781 -9.842 -11.507 -20.273 -79.875 -1.548 AB --> A + B "C(Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
14780 -9.842 -11.507 -20.273 -79.875 -1.548 AB --> A + B "C(Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> Cl[CH]Cl xc{pbe0} + [Cl-] xc{pbe0}"
14779 -8.791 -10.300 -18.984 -79.058 0.558 AB --> A + B "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
14778 -8.791 -10.300 -18.984 -79.058 0.558 AB --> A + B "C(Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> Cl[CH]Cl xc{pbe} + [Cl-] xc{pbe}"
5672 384.139 381.878 372.608 -157.061 215.547 AB --> A + B "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
5671 384.139 381.878 372.608 -157.061 215.547 AB --> A + B "chloroform --> Cl[CH]Cl ^{-1} + [Cl] ^{1}"
2096 -16.934 -18.560 -27.271 -79.187 -7.858 AB --> A + B "C(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
814 -16.934 -18.560 -27.271 -79.187 -7.858 AB --> A + B "chloroform + SHE --> [CH](Cl)Cl + chloride"
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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.