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 = ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0} are: 59888
Use id=% instead of esmiles to print other entries.
mformula = C1Cl4
iupac = tetrachloromethane
PubChem = 5943
PubChem LCSS = 5943
cas = 56-23-5
kegg = C07561
synonyms = CARBON TETRACHLORIDE; Tetrachloromethane; 56-23-5; Perchloromethane; Tetrasol; Methane, tetrachloro-; Vermoestricid; Benzinoform; Necatorine; Tetrafinol; Carbona; Univerm; Carbon tet; Methane tetrachloride; Flukoids; Necatorina; Tetraform; Carbon chloride; Tetrachlormethan; Tetrachloormetaan; Tetrachlorocarbon; Freon 10; carbontetrachloride; CCl4; Tetraclorometano; Tetrachloorkoolstof; Czterochlorek wegla; Halon 1040; Carbon chloride (CCl4); Chlorid uhlicity; R 10 (Refrigerant); Tetrachlorure de carbone; Tetracloruro di carbonio; Refrigerant R10; RCRA waste number U211; Tetrachlorkohlenstoff, tetra; HSDB 53; Caswell No. 164; ENT 4,705; Thawpit; Tetra; CC m0; Chlorid uhlicity [Czech]; Tetrachlormethan [German]; R 10; Tetraclorometano [Italian]; Tetrachloorkoolstof [Dutch]; tetrachloro-methane; UNII-CL2T97X0V0; ENT 27164; NSC 97063; Czterochlorek wegla [Polish]; CCRIS 123; Carbon tetrachloride [BSI:ISO]; CHEBI:27385; Halon 104; Tetrachlorure de carbone [French]; Tetracloruro di carbonio [Italian]; EINECS 200-262-8; UN1846; Tetrachlorkohlenstoff, tetra [German]; RCRA waste no. U211; EPA Pesticide Chemical Code 016501; Tetrachlorure de carbone [ISO-French]; AI3-04705; CL2T97X0V0; NCGC00091016-02; DSSTox_CID_250; DSSTox_RID_75464; DSSTox_GSID_20250; CAS-56-23-5; Carbon tetrachloride, analytical standard; Kohlenstofftetrachlorid; Benzenoform; Katharin; Seretin; perchorormethane; tetrachorocarbon; tetrachlormethane; Carbon chloride?; tetrachloridocarbon; carbon tetracloride; tetra-chloromethane; tetrachloro methane; Tetrachlorom ethane; carbon tetrachioride; carbon-tetrachloride; F10; Tetrachlorkohlenstoff; carbon tetra-chloride; Cl4C; carbon tetra- chloride; Tetrachloromethane, 9CI; WLN: GXGGG; Carbon tetrachloride [NF]; EC 200-262-8; Carbon tetrachloride, 99%; KSC213S2D; CHEMBL44814; SCHEMBL2466909; CCl4, I(2); DTXSID8020250; CTK1B3921; EBD9380; NSC97063; ZINC8214515; Tox21_111057; Tox21_200039; BDBM50237610; MFCD00000785; NSC-97063; AKOS015903411; LS-1373; UN 1846; NCGC00091016-01; NCGC00091016-03; NCGC00091016-04; NCGC00257593-01; Carbon tetrachloride [UN1846] [Poison]; SC-19592; Carbon tetrachloride [UN1846] [Poison]; Carbon tetrachloride, anhydrous, >=99.5%; Carbon tetrachloride, for HPLC, >=99.9%; Carbon tetrachloride, reagent grade, 99.9%; Tetrachloromethane 100 microg/mL in Methanol; C07561; Carbon tetrachloride 100 microg/mL in Methanol; Carbon tetrachloride 5000 microg/mL in Methanol; L023972; Q225045; BRD-K24169676-001-01-1; F0001-1467; 39469-83-5
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 = 59888
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-199102-2021-2-5-23:37:3 (download)
homo-restricted.cube-199102-2021-2-5-23:37:3 (download)
cosmo.xyz-199102-2021-2-5-23:37:3 (download)
mo_orbital_nwchemarrows-we24365.out-487593-2021-2-6-15:37:26 (download)
image_resset: api/image_reset/59888
Calculation performed by Eric Bylaska - we17661.emsl.pnl.gov
Numbers of cpus used for calculation = 8
Calculation walltime = 2069.700000 seconds (0 days 0 hours 34 minutes 29 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 59888
iupac = tetrachloromethane
mformula = C1Cl4
inchi = InChI=1S/CCl4/c2-1(3,4)5
inchikey = VZGDMQKNWNREIO-UHFFFAOYSA-N
esmiles = ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -1878.997829 Hartrees
enthalpy correct.= 0.015811 Hartrees
entropy = 79.166 cal/mol-K
solvation energy = 0.970 kcal/mol solvation_type = COSMO-SMD
Sitkoff cavity dispersion = 2.089 kcal/mol
Honig cavity dispersion = 6.145 kcal/mol
ASA solvent accesible surface area = 245.808 Angstrom2
ASA solvent accesible volume = 258.098 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 5
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.78878
2 Stretch C2 Cl3 1.78923
3 Stretch C2 Cl4 1.78850
4 Stretch C2 Cl5 1.78879
5 Bend Cl1 C2 Cl3 109.46388
6 Bend Cl1 C2 Cl4 109.47876
7 Bend Cl1 C2 Cl5 109.47046
8 Bend Cl3 C2 Cl4 109.47026
9 Bend Cl3 C2 Cl5 109.46480
10 Bend Cl4 C2 Cl5 109.47915
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 59888
iupac = tetrachloromethane
mformula = C1Cl4
InChI = InChI=1S/CCl4/c2-1(3,4)5
smiles = ClC(Cl)(Cl)Cl
esmiles = ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO-SMD
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.75 eV
- - - - --
- - - - --
- - - - --
6 - - - -
----------
--- -- ---
----------
--- -- ---
---- ----
--- -- ---
----------
--- -- ---
-- -- -- -
--- -- ---
- - - - --
15 - - - -
-- -- -- -
---- ----
----------
9 - - - -
6 - - - -
-- -- -- -
-- -- -- - LUMO= -2.27 eV
HOMO= -8.92 eV 6 + + + +
++++ ++++
+++ ++ +++
++++++++++
+++ ++ +++
-26.80 eV ++++++++++
spin eig occ ---------------------------- restricted -26.80 2.00 restricted -23.49 2.00 restricted -23.49 2.00 restricted -23.49 2.00 restricted -17.44 2.00 restricted -13.86 2.00 restricted -13.86 2.00 restricted -13.86 2.00 restricted -10.48 2.00 restricted -10.48 2.00 restricted -9.82 2.00 restricted -9.82 2.00 restricted -9.82 2.00 restricted -8.92 2.00 restricted -8.92 2.00 restricted -8.92 2.00 restricted -2.27 0.00 restricted -0.84 0.00 restricted -0.84 0.00 restricted -0.84 0.00 restricted 0.20 0.00 restricted 1.09 0.00 restricted 1.09 0.00 restricted 1.09 0.00 restricted 2.10 0.00 restricted 2.11 0.00 restricted 2.34 0.00 restricted 2.34 0.00 restricted 2.34 0.00 restricted 3.03 0.00 restricted 3.24 0.00 restricted 3.24 0.00 restricted 3.24 0.00 restricted 3.37 0.00 restricted 3.38 0.00 restricted 3.38 0.00 restricted 4.06 0.00 restricted 4.06 0.00 restricted 4.07 0.00 restricted 6.67 0.00 restricted 7.96 0.00 restricted 7.96 0.00 restricted 9.06 0.00 restricted 9.06 0.00 restricted 9.06 0.00 restricted 9.99 0.00 restricted 10.94 0.00 restricted 10.94 0.00 restricted 10.94 0.00 restricted 11.15 0.00 restricted 11.15 0.00 restricted 11.56 0.00 restricted 11.56 0.00 restricted 11.56 0.00 restricted 11.57 0.00 restricted 11.57 0.00 restricted 11.57 0.00 restricted 12.17 0.00 restricted 12.17 0.00 restricted 12.18 0.00 restricted 12.25 0.00 restricted 13.01 0.00 restricted 13.01 0.00 restricted 13.01 0.00 restricted 13.76 0.00 restricted 13.76 0.00 restricted 15.49 0.00 restricted 15.49 0.00 restricted 15.49 0.00 restricted 17.47 0.00 restricted 17.47 0.00 restricted 17.47 0.00 restricted 18.54 0.00 restricted 21.96 0.00 restricted 21.96 0.00 restricted 21.96 0.00 restricted 22.98 0.00 restricted 25.19 0.00 restricted 25.19 0.00 restricted 25.19 0.00 restricted 30.06 0.00 restricted 30.06 0.00 restricted 33.43 0.00 restricted 33.43 0.00 restricted 33.43 0.00 restricted 39.82 0.00 restricted 46.91 0.00 restricted 46.91 0.00 restricted 46.92 0.00 restricted 48.81 0.00 restricted 60.26 0.00 restricted 60.26 0.00 restricted 60.26 0.00 restricted 60.48 0.00 restricted 60.48 0.00 restricted 60.48 0.00 restricted 61.19 0.00 restricted 61.19 0.00 restricted 62.84 0.00 restricted 62.84 0.00 restricted 62.84 0.00 restricted 63.44 0.00 restricted 63.44 0.00 restricted 63.44 0.00 restricted 64.65 0.00 restricted 64.65 0.00 restricted 65.01 0.00 restricted 65.01 0.00 restricted 65.01 0.00 restricted 66.64 0.00 restricted 66.64 0.00 restricted 67.75 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 8.99 5.99 9.00 50.00 9.00 6.00 9.00 100.00 8.97 5.97 9.00 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 = 5.764 kcal/mol ( 0.009185) vibrational contribution to enthalpy correction = 7.552 kcal/mol ( 0.012036) vibrational contribution to Entropy = 9.650 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 = 0.012037 kcal/mol ( 7.553 kcal/mol)
- model vibrational DOS enthalpy correction = 0.012046 kcal/mol ( 7.559 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.659 cal/mol-k)
- model vibrational DOS Entropy = 0.000015 ( 9.672 cal/mol-k)
- original gas Energy = -1878.997829 (-1179088.930 kcal/mol)
- original gas Enthalpy = -1878.982018 (-1179079.008 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1878.982017 (-1179079.007 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1878.982007 (-1179079.002 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000126 ( 79.166 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000126 ( 79.175 cal/mol-k,delta= 0.009)
- model DOS gas Entropy = 0.000126 ( 79.188 cal/mol-k,delta= 0.022)
- original gas Free Energy = -1879.019632 (-1179102.611 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1879.019635 (-1179102.614 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -1879.019632 (-1179102.611 kcal/mol, delta= 0.000)
- original sol Free Energy = -1879.018086 (-1179101.641 kcal/mol)
- unadjusted DOS sol Free Energy = -1879.018089 (-1179101.644 kcal/mol)
- model DOS sol Free Energy = -1879.018086 (-1179101.641 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.012062 kcal/mol ( 7.569 kcal/mol)
- model vibrational DOS enthalpy correction = 0.012062 kcal/mol ( 7.569 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 9.896 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 9.896 cal/mol-k)
- original gas Energy = -1878.997829 (-1179088.930 kcal/mol)
- original gas Enthalpy = -1878.982018 (-1179079.008 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1878.981991 (-1179078.991 kcal/mol, delta= 0.017)
- model DOS gas Enthalpy = -1878.981991 (-1179078.991 kcal/mol, delta= 0.017)
- original gas Entropy = 0.000126 ( 79.166 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000127 ( 79.412 cal/mol-k,delta= 0.246)
- model DOS gas Entropy = 0.000127 ( 79.412 cal/mol-k,delta= 0.246)
- original gas Free Energy = -1879.019632 (-1179102.611 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1879.019722 (-1179102.668 kcal/mol, delta= -0.057)
- model DOS gas Free Energy = -1879.019722 (-1179102.668 kcal/mol, delta= -0.057)
- original sol Free Energy = -1879.018086 (-1179101.641 kcal/mol)
- unadjusted DOS sol Free Energy = -1879.018176 (-1179101.698 kcal/mol)
- model DOS sol Free Energy = -1879.018176 (-1179101.698 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.012113 kcal/mol ( 7.601 kcal/mol)
- model vibrational DOS enthalpy correction = 0.012151 kcal/mol ( 7.625 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.700 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.756 cal/mol-k)
- original gas Energy = -1878.997829 (-1179088.930 kcal/mol)
- original gas Enthalpy = -1878.982018 (-1179079.008 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1878.981940 (-1179078.960 kcal/mol, delta= 0.049)
- model DOS gas Enthalpy = -1878.981902 (-1179078.936 kcal/mol, delta= 0.073)
- original gas Entropy = 0.000126 ( 79.166 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000128 ( 80.216 cal/mol-k,delta= 1.050)
- model DOS gas Entropy = 0.000128 ( 80.272 cal/mol-k,delta= 1.106)
- original gas Free Energy = -1879.019632 (-1179102.611 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1879.020053 (-1179102.876 kcal/mol, delta= -0.264)
- model DOS gas Free Energy = -1879.020042 (-1179102.869 kcal/mol, delta= -0.257)
- original sol Free Energy = -1879.018086 (-1179101.641 kcal/mol)
- unadjusted DOS sol Free Energy = -1879.018508 (-1179101.906 kcal/mol)
- model DOS sol Free Energy = -1879.018496 (-1179101.899 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.015
2 -0.000 0.008
3 0.000 0.008
4 0.000 0.005
5 0.000 0.000
6 0.000 0.007
7 215.710 0.000
8 216.300 0.001
9 308.980 0.203
10 309.860 0.179
11 310.590 0.239
12 450.080 0.001
13 740.080 49.755
14 740.360 49.672
15 741.670 49.907
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VZGDMQKNWNREIO-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20975 -34.335 -35.010 -42.055 -71.900 -15.355 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
20974 -34.335 -35.010 -42.055 -71.900 -15.355 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
20932 -9.261 -9.367 -2.942 26.220 23.278 A + B --> AB "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
20888 3.550 2.062 3.412 -20.310 -16.899 AB + CD --> AD + BC "ClC(Cl)Cl + [O-]Cl --> ClC(Cl)(Cl)Cl + [OH-]"
20834 -71.507 -68.925 -67.243 6.750 -60.493 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{lda} + [OH-] xc{lda} --> OC(Cl)(Cl)Cl xc{lda} + [Cl-] xc{lda}"
20739 -76.145 -73.343 -71.514 8.829 -62.685 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> OC(Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
20733 -4.126 -2.332 2.624 0.000 2.624 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{pspw} + O=C(O)[O-] theory{pspw} --> O=C(O)OC(Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
20722 -40.576 -41.388 -48.632 -80.135 -30.168 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
20721 -40.576 -41.388 -48.632 -80.135 -30.168 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
20575 -24.379 -25.774 -29.866 0.000 -29.866 AB + C --> AC + B "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
20563 -32.873 -33.642 -32.519 -1.603 -34.122 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
20546 83.944 84.046 75.445 0.000 75.445 AB --> A + B "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
20545 83.944 84.046 75.445 0.000 75.445 AB --> A + B "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
20522 -438.156 -432.292 -433.556 176.489 -59.866 AB + C --> AC + B "carbon tetrachloride + 2 [SHE] + [H+] --> chloroform + chloride"
20521 -15.352 -15.643 -16.007 0.000 -16.007 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
20520 -15.352 -15.643 -16.007 0.000 -16.007 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
20519 -15.352 -15.643 -16.007 0.000 -16.007 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
20518 -15.352 -15.643 -16.007 0.000 -16.007 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
20270 -16.473 -16.415 -16.403 -1.204 -17.607 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
20269 -16.473 -16.415 -16.403 -1.204 -17.607 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
20268 -16.473 -16.415 -16.403 -1.204 -17.607 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
20267 -16.473 -16.415 -16.403 -1.204 -17.607 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
19985 -76.145 -73.316 -71.457 8.769 -62.688 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> OC(Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
19295 -16.473 -16.427 -16.445 -1.135 -17.580 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
19294 -16.473 -16.427 -16.445 -1.135 -17.580 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
19293 -16.473 -16.427 -16.445 -1.135 -17.580 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
19292 -16.473 -16.427 -16.445 -1.135 -17.580 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
19289 -15.333 -15.561 -15.721 0.000 -15.721 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
19288 -15.333 -15.561 -15.721 0.000 -15.721 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
19287 -15.333 -15.561 -15.721 0.000 -15.721 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
19286 -15.333 -15.561 -15.721 0.000 -15.721 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
19283 -62.172 -59.548 -57.885 0.000 -57.885 AB + C --> AC + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + hydroxide theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + chloride theory{pspw4}"
18554 -62.148 -59.599 -58.050 0.000 -58.050 AB + C --> AC + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + hydroxide theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + chloride theory{pspw4}"
18552 -15.310 -15.612 -15.887 0.000 -15.887 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
18551 -15.310 -15.612 -15.887 0.000 -15.887 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
18550 -15.310 -15.612 -15.887 0.000 -15.887 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
18549 -15.310 -15.612 -15.887 0.000 -15.887 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
18275 -69.166 -66.399 -64.654 13.979 -50.675 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl + [Cl-]"
18243 10.615 10.415 10.268 -13.720 -3.452 AB + C --> AC + B "[Br-] solvation_type{COSMO-SMD} + C(Cl)(Cl)(Cl)Cl solvation_type{COSMO-SMD} --> BrC(Cl)(Cl)Cl solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
18242 10.456 10.273 10.127 0.000 10.127 AB + C --> AC + B "[Br-] theory{pspw4} + C(Cl)(Cl)(Cl)Cl theory{pspw4} --> BrC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
18232 7.990 7.793 7.640 -11.448 -3.807 AB + C --> AC + B "[Br-] + C(Cl)(Cl)(Cl)Cl --> BrC(Cl)(Cl)Cl + [Cl-]"
18230 8.009 7.831 7.686 -11.419 -3.733 AB + C --> AC + B "[Br-] theory{dft} xc{pbe} + C(Cl)(Cl)(Cl)Cl theory{dft} xc{pbe} --> BrC(Cl)(Cl)Cl theory{dft} xc{pbe} + [Cl-] theory{dft} xc{pbe}"
18226 -22.836 -21.351 -19.610 -8.724 -28.334 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [SH-] --> SC(Cl)(Cl)Cl + [Cl-]"
18221 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18220 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18219 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18218 -1.912 -2.166 -2.610 1.379 -1.231 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{blyp} + CON(=O)=O xc{blyp} --> O=N(=O)OC(Cl)(Cl)Cl xc{blyp} + CCl xc{blyp}"
18216 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18215 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18214 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18213 0.199 -0.100 0.189 1.785 1.975 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl xc{m06-2x} + CON(=O)=O xc{m06-2x} --> O=N(=O)OC(Cl)(Cl)Cl xc{m06-2x} + CCl xc{m06-2x}"
18212 9.722 11.012 14.584 -15.579 -0.995 AC + BD --> A + B + CD "C(Cl)(Cl)(Cl)Cl + nitrate ^{-1} --> ClC([O]=[N](=O)=O)(Cl)Cl + [Cl] ^{-1}"
15540 -435.589 -429.726 -430.992 176.449 -57.342 AB + C --> AC + B "carbon tetrachloride + 2 [SHE] + [H+] --> chloroform + chloride"
15471 -35.441 -36.207 -35.083 -1.563 -36.646 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
15468 0.983 -0.503 0.847 -20.270 -19.423 AB + CD --> AD + BC "ClC(Cl)Cl + [O-]Cl --> ClC(Cl)(Cl)Cl + [OH-]"
15133 -69.158 -66.390 -64.649 13.918 -50.731 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14761 -2.673 -4.147 -2.791 -20.289 -23.080 AB + CD --> AD + BC "ClC(Cl)Cl theory{ccsd(t)} + [O-]Cl theory{ccsd(t)} --> ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)}"
12975 -18.084 -18.616 -27.574 0.000 71.026 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
12974 -18.084 -18.616 -27.574 0.000 71.026 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
12951 -62.146 -59.613 -58.087 0.000 -58.087 AB + C --> AC + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + hydroxide theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + chloride theory{pspw4}"
12907 162.512 162.612 154.012 0.000 154.012 AB --> A + B "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
12906 162.512 162.612 154.012 0.000 154.012 AB --> A + B "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
12882 -23.374 -21.734 -19.660 0.000 -19.660 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{pspw4} + [SH-] theory{pspw4} --> SC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
12879 -23.232 -24.652 -28.334 0.000 -28.334 AB + C --> AC + B "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
12869 -15.308 -15.626 -15.923 0.000 -15.923 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
12868 -15.308 -15.626 -15.923 0.000 -15.923 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
12867 -15.308 -15.626 -15.923 0.000 -15.923 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
12866 -15.308 -15.626 -15.923 0.000 -15.923 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
12223 -17.163 -17.123 -17.098 -1.183 -18.281 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
12222 -17.163 -17.123 -17.098 -1.183 -18.281 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
12221 -17.163 -17.123 -17.098 -1.183 -18.281 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
12220 -17.163 -17.123 -17.098 -1.183 -18.281 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
11676 -73.532 -70.778 -69.053 13.919 -55.134 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> OC(Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
11660 -15.353 -15.660 -16.036 0.000 -16.036 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
11659 -15.353 -15.660 -16.036 0.000 -16.036 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
11658 -15.353 -15.660 -16.036 0.000 -16.036 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
11657 -15.353 -15.660 -16.036 0.000 -16.036 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
7812 7.048 8.340 11.852 -13.138 -1.286 AC + BD --> A + B + CD "C(Cl)(Cl)(Cl)Cl + nitrate ^{-1} --> ClC([O]=[N](=O)=O)(Cl)Cl + [Cl] ^{-1}"
7742 -9.252 -9.323 -2.784 20.459 17.675 A + B --> AB "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
7615 83.943 84.029 75.416 0.000 75.416 AB --> A + B "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
7614 83.943 84.029 75.416 0.000 75.416 AB --> A + B "carbon tetrachloride theory{pspw} --> [C+](Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
7613 171.707 171.640 162.980 -143.828 19.152 AB --> A + B "carbon tetrachloride theory{dft} xc{m06-2x} --> [C+](Cl)(Cl)Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
7612 171.707 171.640 162.980 -143.828 19.152 AB --> A + B "carbon tetrachloride theory{dft} xc{m06-2x} --> [C+](Cl)(Cl)Cl theory{dft} xc{m06-2x} + [Cl-] theory{dft} xc{m06-2x}"
7611 168.290 168.281 159.668 -143.777 15.891 AB --> A + B "carbon tetrachloride theory{dft} xc{pbe0} --> [C+](Cl)(Cl)Cl theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
7610 168.290 168.281 159.668 -143.777 15.891 AB --> A + B "carbon tetrachloride theory{dft} xc{pbe0} --> [C+](Cl)(Cl)Cl theory{dft} xc{pbe0} + [Cl-] theory{dft} xc{pbe0}"
7600 163.983 164.082 155.625 -142.859 12.765 AB --> A + B "carbon tetrachloride xc{pbe} --> [C+](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7599 163.983 164.082 155.625 -142.859 12.765 AB --> A + B "carbon tetrachloride xc{pbe} --> [C+](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7596 168.289 168.280 159.666 -117.520 42.146 AB --> A + B "ClC(Cl)(Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe0} solvation_type{COSMO-SMD}"
7595 168.289 168.280 159.666 -117.520 42.146 AB --> A + B "ClC(Cl)(Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe0} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe0} solvation_type{COSMO-SMD}"
7594 163.983 164.085 155.624 -117.130 38.494 AB --> A + B "ClC(Cl)(Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe} solvation_type{COSMO-SMD}"
7593 163.983 164.085 155.624 -117.130 38.494 AB --> A + B "ClC(Cl)(Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{pbe} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{pbe} solvation_type{COSMO-SMD}"
7592 161.578 161.619 153.099 -117.450 35.649 AB --> A + B "ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
7591 161.578 161.619 153.099 -117.450 35.649 AB --> A + B "ClC(Cl)(Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} --> Cl[C+](Cl)Cl theory{dft} xc{b3lyp} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} solvation_type{COSMO-SMD}"
7590 162.511 162.596 153.980 0.000 153.980 AB --> A + B "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7589 162.511 162.596 153.980 0.000 153.980 AB --> A + B "ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[C+](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7530 -209.716 -207.595 -208.005 136.497 -71.508 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=C([O-])[O-] --> O=C([O-])OC(Cl)(Cl)Cl + [Cl-]"
7234 7.366 7.336 0.238 0.000 0.238 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7233 7.366 7.336 0.238 0.000 0.238 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7188 -34.254 -35.151 -42.374 -74.412 -18.186 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
7187 -34.254 -35.151 -42.374 -74.412 -18.186 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} + SHE xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe0} + [Cl-] xc{pbe0}"
7186 9.322 9.356 2.750 -19.462 -16.711 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
7185 9.322 9.356 2.750 -19.462 -16.711 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
7164 -34.334 -35.010 -42.057 -76.959 -20.416 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
7163 -34.334 -35.010 -42.057 -76.959 -20.416 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} + SHE xc{pbe} --> [C](Cl)(Cl)Cl ^{-1} xc{pbe} + [Cl-] xc{pbe}"
7162 13.558 13.775 7.543 -23.175 -15.632 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7161 13.558 13.775 7.543 -23.175 -15.632 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7127 -18.764 -19.430 -28.508 0.000 70.092 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7126 -18.764 -19.430 -28.508 0.000 70.092 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7125 -37.878 -38.784 -46.172 -74.731 -22.303 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
7124 -37.878 -38.784 -46.172 -74.731 -22.303 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [Cl-] xc{m06-2x}"
7123 11.810 11.821 4.989 -19.869 -14.880 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
7122 11.810 11.821 4.989 -19.869 -14.880 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
7114 -12.411 -13.067 -22.046 -79.556 -3.001 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7113 -12.411 -13.067 -22.046 -79.556 -3.001 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7092 -34.982 -35.303 -42.866 0.000 55.734 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
7091 -34.982 -35.303 -42.866 0.000 55.734 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} + SHE theory{pspw4} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [Cl-] theory{pspw4}"
7077 -69.161 -66.455 -64.752 0.000 -64.752 AB + C --> AC + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7076 -46.923 -47.562 -55.903 -85.108 -42.412 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
7075 -46.923 -47.562 -55.903 -85.108 -42.412 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
7074 6.524 7.150 0.252 0.000 0.252 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7073 6.524 7.150 0.252 0.000 0.252 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7072 2.914 3.193 -4.329 -31.193 -35.522 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
7071 2.914 3.193 -4.329 -31.193 -35.522 AB --> A + B "C(Cl)(Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
7016 -37.707 -39.251 -42.869 -32.586 -75.455 AB + C --> AC + B "[K] + ClC(Cl)(Cl)Cl --> Cl[K] + Cl[C](Cl)Cl"
7003 -24.380 -25.791 -29.896 0.000 -29.896 AB + C --> AC + B "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
7002 -23.234 -24.668 -28.367 0.000 -28.367 AB + C --> AC + B "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
7001 -33.056 -34.600 -38.154 -25.593 -63.747 AB + C --> AC + B "[Na] + ClC(Cl)(Cl)Cl --> Cl[C](Cl)Cl + Cl[Na]"
6347 -2.673 -4.148 -2.792 -20.369 -23.161 AB + CD --> AD + BC "ClC(Cl)Cl theory{ccsd(t)} + [O-]Cl theory{ccsd(t)} --> ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)}"
5657 3.549 2.076 3.427 -20.240 -16.812 AB + CD --> AD + BC "ClC(Cl)Cl + [O-]Cl --> ClC(Cl)(Cl)Cl + [OH-]"
5151 360.129 358.555 348.761 -152.440 196.321 AB --> A + B "C(Cl)(Cl)(Cl)Cl --> Cl[C](Cl)Cl ^{-1} + [Cl] ^{1}"
5150 360.129 358.555 348.761 -152.440 196.321 AB --> A + B "C(Cl)(Cl)(Cl)Cl --> Cl[C](Cl)Cl ^{-1} + [Cl] ^{1}"
4377 -6.105 -6.596 -5.649 0.000 -5.649 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
2836 -16.136 -16.411 -16.544 0.000 -16.544 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
2835 -16.136 -16.411 -16.544 0.000 -16.544 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
2834 -16.136 -16.411 -16.544 0.000 -16.544 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
2833 -15.310 -15.642 -15.956 0.000 -15.956 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
2832 -15.310 -15.642 -15.956 0.000 -15.956 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
2831 -15.310 -15.642 -15.956 0.000 -15.956 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
2830 -15.363 -15.620 -15.932 0.000 -15.932 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
2829 -15.363 -15.620 -15.932 0.000 -15.932 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
2828 -15.363 -15.620 -15.932 0.000 -15.932 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
2827 -15.363 -15.620 -15.932 0.000 -15.932 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
2826 -15.981 -16.245 -16.370 0.000 -16.370 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
2825 -15.981 -16.245 -16.370 0.000 -16.370 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
2824 -15.981 -16.245 -16.370 0.000 -16.370 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
2806 -17.163 -17.125 -17.080 -1.183 -18.263 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
2805 -17.163 -17.125 -17.080 -1.183 -18.263 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
2804 -17.163 -17.125 -17.080 -1.183 -18.263 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
2800 -16.473 -16.426 -16.445 -1.175 -17.620 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
2799 -16.473 -16.426 -16.445 -1.175 -17.620 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
2798 -16.473 -16.426 -16.445 -1.175 -17.620 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
2746 -32.874 -33.628 -32.503 -1.533 -34.036 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
2695 13.204 7.025 9.651 3.076 12.727 ABC + DE --> DBE + AC "ClCCl + ClCl --> ClC(Cl)(Cl)Cl + [HH]"
2105 -15.786 -16.546 -25.636 -80.224 -7.261 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
2104 -15.786 -16.546 -25.636 -80.224 -7.261 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [C](Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
2103 -25.475 -26.131 -35.106 -79.605 -16.110 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
2102 -16.924 -17.505 -26.435 -79.386 -7.221 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{pbe} + [SHE] xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
2101 -16.924 -17.505 -26.435 -79.386 -7.221 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{pbe} + [SHE] xc{pbe} --> [C](Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
2100 -18.042 -18.739 -27.776 -80.224 -9.400 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
2099 -18.042 -18.739 -27.776 -80.224 -9.400 AB --> A + B "C(Cl)(Cl)(Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [C](Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
2098 -18.085 -18.632 -27.606 0.000 70.994 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
2097 -18.085 -18.632 -27.606 0.000 70.994 AB --> A + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} + [SHE] theory{pspw4} --> [C](Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
1990 161.578 161.619 153.099 -143.280 9.820 AB --> A + B "ClC(Cl)(Cl)Cl --> Cl[C+](Cl)Cl + [Cl-]"
1638 -15.981 -16.245 -16.370 0.000 -16.370 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + methanol theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw4} xc{pbe0} + CCl theory{pspw4} xc{pbe0}"
1627 -17.163 -17.125 -17.080 -1.183 -18.263 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe0} + methanol xc{pbe0} --> C(Cl)(Cl)(Cl)O xc{pbe0} + CCl xc{pbe0}"
1626 -16.136 -16.411 -16.544 0.000 -16.544 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} xc{pbe0} + methanol theory{pspw} xc{pbe0} --> C(Cl)(Cl)(Cl)O theory{pspw} xc{pbe0} + CCl theory{pspw} xc{pbe0}"
1625 -16.473 -16.426 -16.445 -1.175 -17.620 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl xc{pbe} + methanol xc{pbe} --> C(Cl)(Cl)(Cl)O xc{pbe} + CCl xc{pbe}"
1624 -15.310 -15.642 -15.956 0.000 -15.956 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw4} + methanol theory{pspw4} --> C(Cl)(Cl)(Cl)O theory{pspw4} + CCl theory{pspw4}"
1623 -15.363 -15.604 -15.915 0.000 -15.915 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)Cl theory{pspw} + methanol theory{pspw} --> C(Cl)(Cl)(Cl)O theory{pspw} + CCl theory{pspw}"
1610 0.151 1.690 5.093 -19.813 -14.720 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)(Cl)Cl + [Cl-]"
1609 -5.817 -3.962 0.033 -14.583 -14.550 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(Cl)(Cl)Cl + [Cl-]"
1589 -46.087 -45.285 -44.969 31.485 -13.484 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [F-] --> FC(Cl)(Cl)Cl + [Cl-]"
1574 13.204 7.025 9.651 3.076 12.727 ABC + DE --> DBE + AC "ClCCl + ClCl --> ClC(Cl)(Cl)Cl + [HH]"
1558 -32.874 -33.628 -32.503 -1.533 -34.036 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
1317 161.578 161.619 153.099 -143.280 9.820 AB --> A + B "ClC(Cl)(Cl)Cl --> Cl[C+](Cl)Cl + [Cl-]"
1268 -2.914 -3.193 4.329 31.193 35.522 A + B --> AB "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
1161 -61.801 -59.295 -57.827 0.000 -57.827 AB + C --> AC + B "C(Cl)(Cl)(Cl)Cl theory{pspw} parse_output{grxn(aq)} + hydroxide theory{pspw} parse_output{grxn(aq)} --> C(Cl)(Cl)(Cl)O theory{pspw} parse_output{grxn(aq)} + chloride theory{pspw} parse_output{grxn(aq)}"
1160 -62.148 -59.629 -58.119 0.000 -58.119 AB + C --> AC + B "C(Cl)(Cl)(Cl)Cl theory{pspw4} parse_output{grxn(aq)} + hydroxide theory{pspw4} parse_output{grxn(aq)} --> C(Cl)(Cl)(Cl)O theory{pspw4} parse_output{grxn(aq)} + chloride theory{pspw4} parse_output{grxn(aq)}"
1008 -157.589 -156.569 -154.908 106.420 -48.489 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [S-][S-] --> [S-]SC(Cl)(Cl)Cl + [Cl-]"
827 -438.155 -432.305 -433.572 176.419 -59.953 AB + C --> AC + B "carbon tetrachloride + 2 [ SHE] + [H+] --> chloroform + chloride"
820 25.475 26.131 35.106 79.605 16.110 A + B --> AB "[C](Cl)(Cl)Cl + [Cl-] --> carbon tetrachloride + SHE"
811 -25.475 -26.131 -35.106 -79.605 -16.110 AB --> A + B "carbon tetrachloride + [ SHE] --> [C](Cl)(Cl)Cl mult{2} + [Cl-]"
790 -5.532 -5.075 -3.631 0.000 -3.631 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + S theory{pspw} xc{blyp} --> SC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
789 -6.105 -6.596 -5.649 0.000 -5.649 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
432 -4.127 -2.349 2.595 0.000 2.595 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{pspw} + O=C(O)[O-] theory{pspw} --> O=C(O)OC(Cl)(Cl)Cl theory{pspw} + [Cl-] theory{pspw}"
428 -23.375 -21.750 -19.692 0.000 -19.692 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{pspw4} + [SH-] theory{pspw4} --> SC(Cl)(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
209 0.150 1.692 -11.307 -19.813 -31.120 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=S(O)[O-] --> O=S(O)OC(Cl)(Cl)Cl + [Cl-]"
208 7.048 8.341 11.858 -13.138 -1.280 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=N(=O)[O-] --> [Cl-] + O=N(=O)OC(Cl)(Cl)Cl"
194 -27.333 -25.859 -24.138 -8.704 -32.841 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{mp2} + [SH-] theory{mp2} --> [Cl-] theory{mp2} + SC(Cl)(Cl)Cl theory{mp2}"
193 -26.370 -24.829 -23.112 -8.635 -31.747 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{m06-2x} + [SH-] xc{m06-2x} --> [Cl-] xc{m06-2x} + SC(Cl)(Cl)Cl xc{m06-2x}"
192 -25.585 -24.135 -22.412 -8.605 -31.017 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe0} + [SH-] xc{pbe0} --> [Cl-] xc{pbe0} + SC(Cl)(Cl)Cl xc{pbe0}"
191 -24.238 -22.852 -21.166 -8.526 -29.691 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe} + [SH-] xc{pbe} --> [Cl-] xc{pbe} + SC(Cl)(Cl)Cl xc{pbe}"
190 -24.217 -22.902 -21.211 -8.545 -29.756 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{lda} + [SH-] xc{lda} --> SC(Cl)(Cl)Cl xc{lda} + [Cl-] xc{lda}"
189 -26.607 -25.133 -23.411 -8.704 -32.115 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{ccsd(t)} + [SH-] theory{ccsd(t)} --> SC(Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
183 -46.087 -45.283 -54.437 31.485 -22.951 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [F-] --> FC(Cl)(Cl)Cl + [Cl-]"
176 -25.883 -24.408 -22.678 -8.753 -31.431 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [SH-] --> SC(Cl)(Cl)Cl + [Cl-]"
165 -68.643 -66.012 -64.326 13.489 -50.836 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> OC(Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
164 -72.236 -69.467 -67.718 13.869 -53.849 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl + [Cl-]"
163 -68.643 -66.012 -54.311 13.489 -40.821 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> OC(Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
162 13.205 7.024 9.655 3.017 12.673 ABC + DE --> DBE + AC "ClCCl + ClCl --> ClC(Cl)(Cl)Cl + [HH]"
157 -5.818 -3.962 0.028 -14.534 -14.506 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=C(O)[O-] --> O=C(O)OC(Cl)(Cl)Cl + [Cl-]"
156 -73.532 -70.778 -69.053 13.979 -55.074 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> OC(Cl)(Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
155 -71.506 -68.925 -67.243 13.920 -53.323 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{lda} + [OH-] xc{lda} --> OC(Cl)(Cl)Cl xc{lda} + [Cl-] xc{lda}"
154 -76.146 -73.316 -71.458 14.619 -56.838 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> OC(Cl)(Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
153 -67.010 -64.241 -62.499 13.998 -48.501 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{mp2} + [OH-] theory{mp2} --> OC(Cl)(Cl)Cl theory{mp2} + [Cl-] theory{mp2}"
152 -68.644 -65.992 -54.273 13.598 -40.676 AB + C --> AC + B "ClC(Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> OC(Cl)(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
151 -69.158 -66.389 -64.648 13.998 -50.650 AB + C --> AC + B "ClC(Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OC(Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
115 7.047 8.339 11.847 -13.089 -1.242 AB + C --> AC + B "ClC(Cl)(Cl)Cl + O=N(=O)[O-] --> O=N(=O)OC(Cl)(Cl)Cl + [Cl-]"
114 -25.884 -24.410 -22.688 -8.704 -31.392 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [SH-] --> SC(Cl)(Cl)Cl + [Cl-]"
113 -72.237 -69.469 -67.728 13.918 -53.810 AB + C --> AC + B "ClC(Cl)(Cl)Cl + [OH-] --> OC(Cl)(Cl)Cl + [Cl-]"
12 -32.873 -33.627 -32.498 -1.582 -34.080 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
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.