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[C](Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 33643
Use id=% instead of esmiles to print other entries.
mformula = C1Cl3
iupac = chloroform anion
PubChem = 6212
PubChem LCSS = 6212
cas = 67-66-3
kegg = C13827
synonyms = CHLOROFORM; Trichloromethane; Formyl trichloride; Trichloroform; Methenyl trichloride; 67-66-3; Methyl trichloride; Methane trichloride; Methane, trichloro-; Trichlormethan; Triclorometano; Chloroforme; Cloroformio; Trichloormethaan; Freon 20; Methylidyne trichloride; R 20 (Refrigerant); RCRA waste number U044; CHCl3; NCI-C02686; Methenyl chloride; Refrigerant R20; 1,1,1-Trichloromethane; trichloro-methane; R 20; HSDB 56; Chloroforme [French]; Caswell No. 192; Cloroformio [Italian]; CHLOROFORM, ACS; Trichlormethan [Czech]; Chloroform [UN1888] [Poison]; Chloroform [NF XVII]; CHLOROFORMWith Amylene; CHLOROFORMWith Ethanol; Trichloormethaan [Dutch]; Triclorometano [Italian]; NSC 77361; RCRA waste no. U044; CCRIS 137; UNII-7V31YC746X; CHEBI:35255; HEDRZPFGACZZDS-UHFFFAOYSA-N; Chloroform solution; EINECS 200-663-8; UN1888; EPA Pesticide Chemical Code 020701; BRN 1731042; NCGC00090794-01; Chloroform, HPLC Grade; AI3-24207; DSSTox_CID_306; DSSTox_RID_75501; DSSTox_GSID_20306; MFCD00000826; CAS-67-66-3; cloroform; chloro form; chloro-form; Chloroform-; trichloro- methane; methane trichloride; tris(chloranyl)methane; Trichloromethane, 9CI; Chloroform with amylene; Chloroform, ethanol-free; chloroformium pro narcosi; WLN: GYGG; EyAE(1/4)xIe; AC1L1M1C; 48520U_SUPELCO; KSC353S7H; 40021_SUPELCO; 48603_SUPELCO; C2432_SIGMA; C7559_SIGMA; CHEMBL44618; 132950_ALDRICH; 24216_RIEDEL; 288306_ALDRICH; 32211_RIEDEL; 32286_RIEDEL; 372978_ALDRICH; 487163_ALDRICH; 487171_ALDRICH; 487759_ALDRICH; 496189_ALDRICH; 611743_ALDRICH; 611778_ALDRICH; 611786_ALDRICH; 611859_ALDRICH; 612448_ALDRICH; 613037_ALDRICH; 613304_ALDRICH; 613312_ALDRICH; 650471_ALDRICH; 650498_ALDRICH; 676888_ALDRICH; AC1Q3H37; C2432_SIAL; Chloroform, Environmental Grade; DTXSID1020306; 02487_FLUKA; 25669_FLUKA; 25670_FLUKA; 25690_FLUKA; CTK2F3973; 487163_FLUKA; 487171_FLUKA; 487759_FLUKA; 611743_FLUKA; 611778_FLUKA; 611786_FLUKA; 611859_FLUKA; 612448_FLUKA; 613037_FLUKA; 613304_FLUKA; 613312_FLUKA; 24216_SIAL; 25690_SIAL; 32211_SIAL; 32286_SIAL; 34854_SIAL; 7V31YC746X; LTBB002580; R 20 (VAN); 132950_SIAL; 288306_SIAL; 319988_SIAL; 366919_SIAL; 366927_SIAL; 372978_SIAL; 439142_SIAL; 443573_SIAL; 472468_SIAL; 472476_SIAL; 480150_SIAL; 496189_SIAL; 650471_SIAL; 650498_SIAL; 676888_SIAL; Chloroform, 99.8%, ACS Reagent; Chloroform, Spectrophotometric Grade; NSC77361; ZINC8214524; Chloroform (stabilized with ethanol); Tox21_111024; Tox21_202494; 8296AF; NSC-77361; AKOS000269026; InChI=1/CHCl3/c2-1(3)4/h1; LS-1567; MCULE-5607930311; RL04584; UN 1888; Freon 20, R-20, UN 1888; NCGC00090794-02; NCGC00260043-01; AN-41895; F 20; IN018305; OR000433; OR257150; SC-46857; TR-022720; C0819; FT-0645128; S0626; Y1314; C13827; Chloroform (stabilized with 2-Methyl-2-butene); WATER DISINFECTION BYPRODUCTS(CHLOROFORM); 300037X; 300040X; 4-01-00-00042 (Beilstein Handbook Reference); A835850; L023971; BRD-K88785477-001-01-8; F0001-1775; I14-111606; 8013-54-5
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 = 33643
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-8-4-10:40:13 (download)
homo-restricted.cube-2016-8-4-10:40:13 (download)
mo_orbital_nwchemarrows.out-348604-2018-3-23-0:39:18 (download)
image_resset: api/image_reset/33643
Calculation performed by we16124
Numbers of cpus used for calculation = 2
Calculation walltime = 1402.600000 seconds (0 days 0 hours 23 minutes 22 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 33643
iupac = chloroform anion
mformula = C1Cl3
inchi = InChI=1S/CCl3/c2-1(3)4
inchikey = ZBZJXHCVGLJWFG-UHFFFAOYSA-N
esmiles = Cl[C](Cl)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 = -1418.813097 Hartrees
enthalpy correct.= 0.010950 Hartrees
entropy = 75.471 cal/mol-K
solvation energy = -53.304 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.986 kcal/mol
Honig cavity dispersion = 5.628 kcal/mol
ASA solvent accesible surface area = 225.129 Angstrom2
ASA solvent accesible volume = 236.019 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
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 33643
iupac = chloroform anion
mformula = C1Cl3
InChI = InChI=1S/CCl3/c2-1(3)4
smiles = Cl[C](Cl)Cl
esmiles = Cl[C](Cl)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
---- ---- 67.00 eV
6 - - - -
--- -- ---
6 - - - -
--- -- ---
----------
---- ----
--- -- ---
----------
---- ----
--- -- ---
----------
- - - - --
-- -- -- -
12 - - - -
--- -- ---
----------
6 - - - -
6 - - - -
- - - - --
---------- LUMO= -1.60 eV
HOMO= -6.39 eV ++++++++++
+ + + + ++
+++ ++ +++
++++++++++
++++ ++++
-23.72 eV ++++++++++
spin eig occ ---------------------------- restricted -23.72 2.00 restricted -21.93 2.00 restricted -21.93 2.00 restricted -15.90 2.00 restricted -11.40 2.00 restricted -11.40 2.00 restricted -10.40 2.00 restricted -9.26 2.00 restricted -9.25 2.00 restricted -8.42 2.00 restricted -8.41 2.00 restricted -8.16 2.00 restricted -6.39 2.00 restricted -1.60 0.00 restricted -0.36 0.00 restricted -0.36 0.00 restricted 0.31 0.00 restricted 1.23 0.00 restricted 1.23 0.00 restricted 1.33 0.00 restricted 2.16 0.00 restricted 2.17 0.00 restricted 2.28 0.00 restricted 2.28 0.00 restricted 2.37 0.00 restricted 3.20 0.00 restricted 3.29 0.00 restricted 3.42 0.00 restricted 3.42 0.00 restricted 4.11 0.00 restricted 4.11 0.00 restricted 5.21 0.00 restricted 9.31 0.00 restricted 9.31 0.00 restricted 10.11 0.00 restricted 10.57 0.00 restricted 10.57 0.00 restricted 10.76 0.00 restricted 11.40 0.00 restricted 11.40 0.00 restricted 11.62 0.00 restricted 11.91 0.00 restricted 12.05 0.00 restricted 12.05 0.00 restricted 12.16 0.00 restricted 12.26 0.00 restricted 12.26 0.00 restricted 12.83 0.00 restricted 13.46 0.00 restricted 13.46 0.00 restricted 14.09 0.00 restricted 14.31 0.00 restricted 14.32 0.00 restricted 15.59 0.00 restricted 15.71 0.00 restricted 15.71 0.00 restricted 17.64 0.00 restricted 18.83 0.00 restricted 18.84 0.00 restricted 19.24 0.00 restricted 22.06 0.00 restricted 22.07 0.00 restricted 24.97 0.00 restricted 27.52 0.00 restricted 27.84 0.00 restricted 27.84 0.00 restricted 34.97 0.00 restricted 34.97 0.00 restricted 40.95 0.00 restricted 46.89 0.00 restricted 46.89 0.00 restricted 47.29 0.00 restricted 60.66 0.00 restricted 60.66 0.00 restricted 61.17 0.00 restricted 61.28 0.00 restricted 61.65 0.00 restricted 61.65 0.00 restricted 62.99 0.00 restricted 62.99 0.00 restricted 63.72 0.00 restricted 64.24 0.00 restricted 64.29 0.00 restricted 64.29 0.00 restricted 64.89 0.00 restricted 64.89 0.00 restricted 65.44 0.00 restricted 67.00 0.00 restricted 67.00 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 5 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 5.00 6.00 50.00 6.00 5.00 6.00 100.00 5.96 4.96 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 = 3.085 kcal/mol ( 0.004917) vibrational contribution to enthalpy correction = 4.502 kcal/mol ( 0.007175) vibrational contribution to Entropy = 7.828 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 = 0.007176 kcal/mol ( 4.503 kcal/mol)
- model vibrational DOS enthalpy correction = 0.007174 kcal/mol ( 4.502 kcal/mol)
- vibrational DOS Entropy = 0.000012 ( 7.836 cal/mol-k)
- model vibrational DOS Entropy = 0.000012 ( 7.834 cal/mol-k)
- original gas Energy = -1418.813097 (-890318.653 kcal/mol)
- original gas Enthalpy = -1418.802147 (-890311.782 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1418.802146 (-890311.781 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1418.802147 (-890311.782 kcal/mol, delta= -0.000)
- original gas Entropy = 0.000120 ( 75.471 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 75.479 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000120 ( 75.477 cal/mol-k,delta= 0.006)
- original gas Free Energy = -1418.838005 (-890334.283 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1418.838009 (-890334.285 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -1418.838009 (-890334.286 kcal/mol, delta= -0.002)
- original sol Free Energy = -1418.922951 (-890387.588 kcal/mol)
- unadjusted DOS sol Free Energy = -1418.922954 (-890387.590 kcal/mol)
- model DOS sol Free Energy = -1418.922955 (-890387.590 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.007195 kcal/mol ( 4.515 kcal/mol)
- model vibrational DOS enthalpy correction = 0.007195 kcal/mol ( 4.515 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.046 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 8.046 cal/mol-k)
- original gas Energy = -1418.813097 (-890318.653 kcal/mol)
- original gas Enthalpy = -1418.802147 (-890311.782 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1418.802127 (-890311.769 kcal/mol, delta= 0.013)
- model DOS gas Enthalpy = -1418.802127 (-890311.769 kcal/mol, delta= 0.013)
- original gas Entropy = 0.000120 ( 75.471 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000121 ( 75.690 cal/mol-k,delta= 0.219)
- model DOS gas Entropy = 0.000121 ( 75.690 cal/mol-k,delta= 0.219)
- original gas Free Energy = -1418.838005 (-890334.283 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1418.838089 (-890334.336 kcal/mol, delta= -0.053)
- model DOS gas Free Energy = -1418.838089 (-890334.336 kcal/mol, delta= -0.053)
- original sol Free Energy = -1418.922951 (-890387.588 kcal/mol)
- unadjusted DOS sol Free Energy = -1418.923035 (-890387.640 kcal/mol)
- model DOS sol Free Energy = -1418.923035 (-890387.640 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.007218 kcal/mol ( 4.529 kcal/mol)
- model vibrational DOS enthalpy correction = 0.007270 kcal/mol ( 4.562 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.696 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.769 cal/mol-k)
- original gas Energy = -1418.813097 (-890318.653 kcal/mol)
- original gas Enthalpy = -1418.802147 (-890311.782 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1418.802104 (-890311.755 kcal/mol, delta= 0.027)
- model DOS gas Enthalpy = -1418.802052 (-890311.722 kcal/mol, delta= 0.059)
- original gas Entropy = 0.000120 ( 75.471 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.339 cal/mol-k,delta= 0.868)
- model DOS gas Entropy = 0.000122 ( 76.413 cal/mol-k,delta= 0.942)
- original gas Free Energy = -1418.838005 (-890334.283 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1418.838375 (-890334.516 kcal/mol, delta= -0.232)
- model DOS gas Free Energy = -1418.838358 (-890334.505 kcal/mol, delta= -0.221)
- original sol Free Energy = -1418.922951 (-890387.588 kcal/mol)
- unadjusted DOS sol Free Energy = -1418.923321 (-890387.820 kcal/mol)
- model DOS sol Free Energy = -1418.923304 (-890387.809 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.823
2 -0.000 0.632
3 -0.000 0.593
4 0.000 1.545
5 0.000 1.110
6 0.000 0.590
7 203.590 3.477
8 203.870 4.058
9 273.360 0.728
10 459.310 53.181
11 462.320 52.523
12 556.830 0.740
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZBZJXHCVGLJWFG-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}"
20918 -357.268 -350.155 -341.630 304.909 -36.721 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
20864 33.171 33.016 25.391 -32.406 -7.015 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
20863 33.171 33.016 25.391 -32.406 -7.015 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
20773 -406.430 -400.186 -392.506 0.000 -293.906 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
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}"
20632 -412.681 -406.160 -398.450 256.094 -43.756 A + B --> AB "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
20629 9.261 9.367 2.942 -26.220 -23.278 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
20628 9.261 9.367 2.942 -26.220 -23.278 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl 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}"
20515 -362.844 -355.405 -346.876 310.009 -36.867 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
20443 -364.926 -357.734 -349.389 0.000 -349.389 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
19838 -102.150 -102.030 -92.756 41.423 -51.334 A + B --> AB "[C](Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)(Cl)O ^{-1} xc{m06-2x}"
18752 159.015 152.796 145.500 -193.415 -47.915 AB --> A + B "ClC(Cl)Cl ^{1} mult{2} --> Cl[C](Cl)Cl mult{2} + [H] ^{1}"
18751 159.015 152.796 145.500 -193.415 -47.915 AB --> A + B "ClC(Cl)Cl ^{1} mult{2} --> Cl[C](Cl)Cl mult{2} + [H] ^{1}"
18231 -155.975 -156.251 -147.939 131.441 -16.498 A + B --> AB "[Br-] xc{pbe} + [C](Cl)(Cl)Cl ^{+1} xc{pbe} --> BrC(Cl)(Cl)Cl xc{pbe}"
17208 -21.902 -22.965 -31.438 -81.432 -14.271 AB --> A + B "Cl[C](Cl)Cl mult{2} + [SHE] --> Cl[C]Cl + [Cl] ^{-1}"
17207 -21.902 -22.965 -31.438 -81.432 -14.271 AB --> A + B "Cl[C](Cl)Cl mult{2} + [SHE] --> Cl[C]Cl + [Cl] ^{-1}"
15552 -410.114 -403.595 -395.886 256.054 -41.232 A + B --> AB "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
15541 -357.269 -350.156 -341.629 309.969 -31.660 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
15531 -360.277 -352.840 -344.312 309.969 -34.343 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
15447 -405.161 -398.941 -391.228 256.185 -36.444 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
14745 -100.836 -100.188 -93.968 48.274 -45.694 A + B --> AB "[C](Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C-](Cl)(Cl)(Cl)O 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}"
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}"
12804 -363.517 -355.914 -347.615 310.836 -36.779 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
12677 -413.205 -406.519 -398.775 255.974 -44.202 A + B --> AB "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
12451 -101.397 -101.199 -93.337 50.638 -42.699 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)(Cl)O ^{-1} xc{pbe0}"
8010 199.671 199.526 191.872 -236.037 54.435 AB --> A + B "Cl[C](Cl)Cl ^{-1} + [SHE] --> Cl[C]Cl + [Cl] ^{-2} mult{2}"
8009 199.671 199.526 191.872 -236.037 54.435 AB --> A + B "Cl[C](Cl)Cl ^{-1} + [SHE] --> Cl[C]Cl + [Cl] ^{-2} mult{2}"
7969 371.510 369.871 360.737 -157.131 203.606 AB --> A + B "Cl[C](Cl)Cl mult{2} --> Cl[C]Cl ^{-1} mult{2} + [Cl] ^{1}"
7968 371.510 369.871 360.737 -157.131 203.606 AB --> A + B "Cl[C](Cl)Cl mult{2} --> Cl[C]Cl ^{-1} mult{2} + [Cl] ^{1}"
7742 -9.252 -9.323 -2.784 20.459 17.675 A + B --> AB "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
7239 -371.374 -363.842 -355.609 0.000 -355.609 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)Cl theory{pspw4} xc{pbe0}"
7238 31.347 31.099 23.018 0.000 23.018 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7237 31.347 31.099 23.018 0.000 23.018 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} --> [C](Cl)Cl theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7236 -30.195 -31.209 -38.804 0.000 59.796 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7235 -30.195 -31.209 -38.804 0.000 59.796 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)(Cl)Cl ^{-1} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
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}"
7232 3.554 2.605 -5.868 0.000 92.732 AB --> A + B "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7231 3.554 2.605 -5.868 0.000 92.732 AB --> A + B "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} --> [C](Cl)Cl mult{3} theory{pspw4} xc{pbe0} + [Cl-] theory{pspw4} xc{pbe0}"
7228 -152.812 -146.592 -139.296 193.415 54.119 A + B --> AB "[C](Cl)(Cl)Cl theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)Cl ^{+1} theory{ccsd(t)}"
7216 -100.836 -100.188 -93.967 48.354 -45.613 A + B --> AB "[C](Cl)(Cl)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> [C-](Cl)(Cl)(Cl)O theory{ccsd(t)}"
7213 -40.585 -41.433 -48.790 -74.375 -24.564 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
7212 -40.585 -41.433 -48.790 -74.375 -24.564 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [Cl-] xc{b3lyp}"
7211 9.252 9.323 2.784 -20.459 -17.675 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
7210 9.252 9.323 2.784 -20.459 -17.675 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl xc{b3lyp} --> [C](Cl)(Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
7209 -35.528 -36.375 -43.732 -74.375 -19.507 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7208 -35.528 -36.375 -43.732 -74.375 -19.507 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7207 9.199 9.270 2.732 -20.459 -17.727 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7206 9.199 9.270 2.732 -20.459 -17.727 AB --> A + B "[C-](Cl)(Cl)(Cl)Cl theory{ccsd(t)} --> [C](Cl)(Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7190 30.204 30.059 22.404 -27.517 -5.113 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} --> [C](Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7189 30.204 30.059 22.404 -27.517 -5.113 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} --> [C](Cl)Cl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
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}"
7184 -93.655 -92.290 -83.267 0.000 -83.267 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} + [OH-] theory{pspw4} --> C(Cl)(Cl)(Cl)O ^{-1} theory{pspw4}"
7181 -102.150 -102.031 -92.757 47.273 -45.484 A + B --> AB "[C](Cl)(Cl)Cl xc{m06-2x} + [OH-] xc{m06-2x} --> C(Cl)(Cl)(Cl)O ^{-1} xc{m06-2x}"
7180 4.597 3.744 -4.666 0.000 93.934 AB --> A + B "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
7179 4.597 3.744 -4.666 0.000 93.934 AB --> A + B "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} --> [C](Cl)Cl mult{3} theory{pspw4} + [Cl-] theory{pspw4}"
7174 -58.258 -55.234 -45.068 0.000 -45.068 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)(Cl)O ^{-1} theory{pspw4} xc{pbe0}"
7173 -101.397 -101.199 -93.337 50.698 -42.639 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe0} + [OH-] xc{pbe0} --> C(Cl)(Cl)(Cl)O ^{-1} xc{pbe0}"
7172 -103.062 -102.691 -95.247 49.601 -45.646 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe} + [OH-] xc{pbe} --> C(Cl)(Cl)(Cl)O ^{-1} xc{pbe}"
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}"
7141 33.003 32.766 24.802 -27.199 -2.397 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
7140 33.003 32.766 24.802 -27.199 -2.397 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} --> [C](Cl)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
7139 32.322 32.121 24.235 -27.200 -2.965 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
7138 32.322 32.121 24.235 -27.200 -2.965 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{pbe0} --> [C](Cl)Cl xc{pbe0} + [Cl-] xc{pbe0}"
7137 33.170 33.015 25.392 -27.347 -1.954 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7136 33.170 33.015 25.392 -27.347 -1.954 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{pbe} --> [C](Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7129 -155.333 -149.028 -141.420 0.000 -141.420 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)Cl ^{+1} theory{pspw4} xc{pbe0}"
7128 -408.935 -402.388 -394.651 0.000 -296.051 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} xc{pbe0} + SHE theory{pspw4} xc{pbe0} + [H+] theory{pspw4} xc{pbe0} --> C(Cl)(Cl)Cl theory{pspw4} xc{pbe0}"
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}"
7121 -163.373 -157.272 -149.682 0.000 -149.682 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl ^{+1} theory{pspw4}"
7120 -367.603 -360.179 -351.652 309.939 -41.713 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)Cl theory{ccsd(t)}"
7119 5.281 4.430 -3.948 -80.119 14.533 AB --> A + B "[C](Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7118 5.281 4.430 -3.948 -80.119 14.533 AB --> A + B "[C](Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} --> [C](Cl)Cl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
7117 1.670 0.749 -7.693 -80.697 10.210 AB --> A + B "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
7116 1.670 0.749 -7.693 -80.697 10.210 AB --> A + B "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} --> [C](Cl)Cl mult{3} xc{m06-2x} + [Cl-] xc{m06-2x}"
7115 -412.330 -405.824 -398.116 256.024 -43.492 A + B --> AB "[C](Cl)(Cl)Cl theory{ccsd(t)} + SHE theory{ccsd(t)} + [H+] theory{ccsd(t)} --> C(Cl)(Cl)Cl theory{ccsd(t)}"
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)}"
7111 -147.420 -142.661 -134.912 191.799 56.887 A + B --> AB "[C](Cl)(Cl)Cl xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl ^{+1} xc{m06-2x}"
7110 -153.111 -148.255 -140.517 192.070 51.553 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)Cl ^{+1} xc{pbe0}"
7109 -161.346 -155.986 -148.063 192.532 44.469 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl ^{+1} xc{pbe}"
7108 -159.015 -152.796 -145.500 193.415 47.915 A + B --> AB "[C](Cl)(Cl)Cl xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl ^{+1} xc{b3lyp}"
7104 -364.925 -357.742 -349.368 0.000 -349.368 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
7103 -363.512 -355.904 -347.605 310.845 -36.760 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
7102 -366.655 -359.204 -350.860 310.974 -39.886 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)Cl xc{pbe0}"
7101 -360.340 -353.230 -344.706 309.989 -34.718 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
7100 -362.843 -355.419 -346.892 309.939 -36.953 A + B --> AB "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)Cl xc{b3lyp}"
7099 31.830 31.599 23.703 0.000 23.703 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7098 31.830 31.599 23.703 0.000 23.703 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} theory{pspw4} --> [C](Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7097 27.935 27.790 20.136 -27.517 -7.381 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
7096 27.935 27.790 20.136 -27.517 -7.381 AB --> A + B "[C](Cl)(Cl)Cl ^{-1} xc{b3lyp} --> [C](Cl)Cl xc{b3lyp} + [Cl-] xc{b3lyp}"
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}"
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}"
7070 3.231 2.327 -6.092 -80.708 11.800 AB --> A + B "[C](Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
7069 3.231 2.327 -6.092 -80.708 11.800 AB --> A + B "[C](Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} --> [C](Cl)Cl mult{3} xc{pbe0} + [Cl-] xc{pbe0}"
7068 4.846 4.051 -4.264 -79.950 14.386 AB --> A + B "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
7067 4.846 4.051 -4.264 -79.950 14.386 AB --> A + B "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} --> [C](Cl)Cl mult{3} xc{pbe} + [Cl-] xc{pbe}"
7066 -3.693 -4.543 -12.921 -80.119 5.559 AB --> A + B "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
7065 -3.693 -4.543 -12.921 -80.119 5.559 AB --> A + B "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} --> [C](Cl)Cl mult{3} xc{b3lyp} + [Cl-] xc{b3lyp}"
7064 -406.430 -400.195 -392.486 0.000 -293.886 A + B --> AB "[C](Cl)(Cl)Cl theory{pspw4} + SHE theory{pspw4} + [H+] theory{pspw4} --> C(Cl)(Cl)Cl theory{pspw4}"
7063 -413.200 -406.510 -398.765 255.983 -44.182 A + B --> AB "[C](Cl)(Cl)Cl xc{m06-2x} + SHE xc{m06-2x} + [H+] xc{m06-2x} --> C(Cl)(Cl)Cl xc{m06-2x}"
7062 -410.231 -403.711 -395.984 256.023 -41.361 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe0} + SHE xc{pbe0} + [H+] xc{pbe0} --> C(Cl)(Cl)Cl xc{pbe0}"
7061 -408.232 -402.015 -394.306 256.204 -39.502 A + B --> AB "[C](Cl)(Cl)Cl xc{pbe} + SHE xc{pbe} + [H+] xc{pbe} --> C(Cl)(Cl)Cl xc{pbe}"
7060 -412.680 -406.174 -398.466 256.024 -43.842 A + B --> AB "[C](Cl)(Cl)Cl xc{b3lyp} + SHE xc{b3lyp} + [H+] xc{b3lyp} --> C(Cl)(Cl)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]"
5528 -111.834 -111.968 -111.389 4.279 -107.110 A + B --> AB "Cl[C](Cl)Cl ^{-1} + hydroxide ^{-1} --> OC(Cl)(Cl)Cl ^{-2}"
5526 -104.719 -104.071 -97.851 48.274 -49.577 A + B --> AB "Cl[C](Cl)Cl mult{2} + hydroxide ^{-1} --> OC(Cl)(Cl)Cl ^{-1} mult{2}"
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}"
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}"
1268 -2.914 -3.193 4.329 31.193 35.522 A + B --> AB "Cl[C](Cl)Cl + [Cl-] --> carbon tetrachloride ^{-1}"
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-]"
749 -3.693 -4.543 -12.921 -80.119 -93.041 AB --> A + B "Cl[C](Cl)Cl xyzdata{C -4.00022 0.58207 0.96997 | Cl -2.30229 0.97442 1.34210 | Cl -4.34205 -1.12742 1.31115 | Cl -4.38438 0.98070 -0.71795} --> [Cl] xyzdata{Cl 2.75521 1.83484 -0.24354} ^{-1} + Cl[C]Cl xyzdata{C 3.04352 -2.52273 -0.25387 | Cl 1.77592 -1.56644 -1.04794 | Cl 3.94514 -1.50287 0.88596} mult{3}"
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.