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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = C theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 11464
Use id=% instead of esmiles to print other entries.
mformula = C1H4
iupac = methane
PubChem = 297
PubChem LCSS = 297
cas = 74-82-8
kegg = C01438
synonyms = methane; Methyl hydride; Marsh gas; Biogas; Fire Damp; R 50 (refrigerant); methan; (11c)methane; 74-82-8; Methane in gaseus state; Natural gas; (13c)methane; Methane-12C; HSDB 167; UN1971; UN1972; BRN 1718732; metano; UNII-OP0UW79H66; Biodiesels; tetrahydridocarbon; CHEBI:16183; VNWKTOKETHGBQD-UHFFFAOYSA-N; CH4; EINECS 200-812-7; R 50; AC1L18XA; CHEMBL17564; 295477_ALDRICH; 463035_ALDRICH; 490210_ALDRICH; OP0UW79H66; 02329_FLUKA; CTK2H7747; MolPort-018-618-244; KST-1A1445; KST-1A1563; AC1Q2825; AR-1A0383; AR-1A0497; AKOS005166816; 14493-06-2; 150036-83-2; C01438; 3B4-2254; 0CB689EE-132E-4559-A597-C79A40192203; a methyl group; C5M; UN 1971 (Salt/Mix); UN 1972 (Salt/Mix); 636797_ALDRICH; 652512_ALDRICH; CHEMBL2106049; 05117_FLUKA; HMDB02714; MolPort-003-925-458; EINECS 240-383-3; NA1361; LS-1631; AN-17443; AN-23822; AN-38832; AN-49110; CA011171; IN000102; IN019105; LS-51901; LS-73113; OR031388; OR191448; OR247377; OR258795; OR272932; SC-97652; 4-01-00-00003 (Beilstein Handbook Reference); Carbon, activated [UN1362] [Spontaneously combustible]; Methane, compressed or natural gas, compressed (with high methane content); METHYL 2,3-DI-O-ACETYL-4,6-O-BENZYLIDENE-A-D-MANNOPYRANOSIDE; Charcoal briquettes, shell, screenings, wood, etc. [NA1361] [Spontaneously combustible]; 131452-56-7; 73340-41-7; Methane, compressed or natural gas, compressed (with high methane content) [UN1971] [Flammable gas]; Methane, compressed or natural gas, compressed (with high methane content) [UN1971] [Flammable gas]; Methane, refrigerated liquid (cryogenic liquid) or natural gas, refrigerated liquid (cryogenic liquid) (with high methane content); Methane, refrigerated liquid (cryogenic liquid) or natural gas, refrigerated liquid (cryogenic liquid) (with high methane content) [UN1972] [Flammable gas]; Methane, refrigerated liquid (cryogenic liquid) or natural gas, refrigerated liquid (cryogenic liquid) (with high methane content) [UN1972] [Flammable gas]
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 = 11464
NWOutput = Link to NWChem Output (download)
Datafiles:
pspw-pbe-C1H4-50084.out-2016-5-4-7:58:6 (download)
lumo-restricted.cube-2016-5-4-7:58:6 (download)
homo-restricted.cube-2016-5-4-7:58:6 (download)
mo_orbital_nwchemarrows-we24365.out-748325-2019-3-21-17:37:5 (download)
image_resset: api/image_reset/11464
Calculation performed by gorgon
Numbers of cpus used for calculation = 2
Calculation walltime = 1272.100000 seconds (0 days 0 hours 21 minutes 12 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 11464
iupac = methane
mformula = C1H4
inchi = InChI=1S/CH4/h1H4
inchikey = VNWKTOKETHGBQD-UHFFFAOYSA-N
esmiles = C theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -8.096443 Hartrees
enthalpy correct.= 0.047587 Hartrees
entropy = 49.335 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.575 kcal/mol
Honig cavity dispersion = 3.577 kcal/mol
ASA solvent accesible surface area = 143.092 Angstrom2
ASA solvent accesible volume = 128.030 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 C1 H2 1.07926
2 Stretch C1 H3 1.07926
3 Stretch C1 H4 1.07926
4 Stretch C1 H5 1.07926
5 Bend H2 C1 H3 109.47213
6 Bend H2 C1 H4 109.47156
7 Bend H2 C1 H5 109.47201
8 Bend H3 C1 H4 109.47024
9 Bend H3 C1 H5 109.47093
10 Bend H4 C1 H5 109.47044
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 11464
iupac = methane
mformula = C1H4
InChI = InChI=1S/CH4/h1H4
smiles = C
esmiles = C theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 1.05 eV
-- -- -- -
---------- LUMO= -0.40 eV
HOMO= -9.46 eV +++ ++ +++
-17.04 eV ++++++++++
spin eig occ ---------------------------- restricted -9.46 2.00 restricted -9.46 2.00 restricted -9.46 2.00 restricted -17.04 2.00 restricted 1.05 0.00 restricted 1.04 0.00 restricted 1.02 0.00 restricted 0.75 0.00 restricted 0.75 0.00 restricted 0.75 0.00 restricted 0.56 0.00 restricted -0.40 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 9.00 0.00 9.00 50.00 9.00 0.00 9.00 100.00 9.00 0.00 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 = 27.467 kcal/mol ( 0.043772) vibrational contribution to enthalpy correction = 27.492 kcal/mol ( 0.043812) vibrational contribution to Entropy = 0.097 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 = 0.043812 kcal/mol ( 27.492 kcal/mol)
- model vibrational DOS enthalpy correction = 0.043812 kcal/mol ( 27.492 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.097 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.097 cal/mol-k)
- original gas Energy = -8.096443 (-5080.595 kcal/mol)
- original gas Enthalpy = -8.048856 (-5050.733 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -8.048856 (-5050.733 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -8.048856 (-5050.733 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000079 ( 49.335 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000079 ( 49.335 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000079 ( 49.335 cal/mol-k,delta= 0.000)
- original gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= -0.000)
- original sol Free Energy = -8.072297 (-5065.443 kcal/mol)
- unadjusted DOS sol Free Energy = -8.072297 (-5065.443 kcal/mol)
- model DOS sol Free Energy = -8.072297 (-5065.443 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.043812 kcal/mol ( 27.493 kcal/mol)
- model vibrational DOS enthalpy correction = 0.043812 kcal/mol ( 27.493 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.099 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.099 cal/mol-k)
- original gas Energy = -8.096443 (-5080.595 kcal/mol)
- original gas Enthalpy = -8.048856 (-5050.733 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -8.048855 (-5050.733 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -8.048855 (-5050.733 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000079 ( 49.335 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000079 ( 49.337 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000079 ( 49.337 cal/mol-k,delta= 0.002)
- original gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= -0.000)
- original sol Free Energy = -8.072297 (-5065.443 kcal/mol)
- unadjusted DOS sol Free Energy = -8.072297 (-5065.443 kcal/mol)
- model DOS sol Free Energy = -8.072297 (-5065.443 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.043815 kcal/mol ( 27.494 kcal/mol)
- model vibrational DOS enthalpy correction = 0.043815 kcal/mol ( 27.494 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.106 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.106 cal/mol-k)
- original gas Energy = -8.096443 (-5080.595 kcal/mol)
- original gas Enthalpy = -8.048856 (-5050.733 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -8.048853 (-5050.731 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -8.048853 (-5050.731 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000079 ( 49.335 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000079 ( 49.344 cal/mol-k,delta= 0.009)
- model DOS gas Entropy = 0.000079 ( 49.344 cal/mol-k,delta= 0.009)
- original gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -8.072297 (-5065.443 kcal/mol, delta= -0.000)
- original sol Free Energy = -8.072297 (-5065.443 kcal/mol)
- unadjusted DOS sol Free Energy = -8.072297 (-5065.443 kcal/mol)
- model DOS sol Free Energy = -8.072297 (-5065.443 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 27.735
2 -0.000 3.490
3 0.000 37.212
4 0.000 38.329
5 0.000 10.330
6 0.000 1.241
7 1305.060 6.544
8 1314.890 5.038
9 1323.230 6.895
10 1536.190 0.011
11 1543.560 0.072
12 2901.650 0.027
13 3090.170 4.912
14 3096.750 3.819
15 3111.160 4.346
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VNWKTOKETHGBQD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21573 -20.314 -17.102 -19.576 1.860 -17.716 AB + CD --> AD + BC "CC solvation_type{COSMO-SMD} + hydrogen gas solvation_type{COSMO-SMD} --> 2 methane solvation_type{COSMO-SMD}"
20809 -3.057 -1.451 -2.180 0.000 -2.180 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
20808 -3.057 -1.451 -2.180 0.000 -2.180 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
20807 -3.057 -1.451 -2.180 0.000 -2.180 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
20806 -3.057 -1.451 -2.180 0.000 -2.180 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
20767 -14.687 -16.759 -26.709 12.134 -14.575 CABD --> AB + CD "CC(=O)O --> C + O=C=O"
20766 -14.687 -16.759 -26.709 12.134 -14.575 CABD --> AB + CD "CC(=O)O --> C + O=C=O"
20669 9.739 11.608 11.033 0.000 11.033 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
20668 9.739 11.608 11.033 0.000 11.033 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
20667 9.739 11.608 11.033 0.000 11.033 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
20666 9.739 11.608 11.033 0.000 11.033 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
20624 0.691 1.626 12.895 0.209 13.104 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
20623 0.691 1.626 12.895 0.209 13.104 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
20622 0.691 1.626 12.895 0.209 13.104 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
20621 0.691 1.626 12.895 0.209 13.104 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
20601 18.057 16.573 18.804 0.153 18.957 AB + C --> AC + B "methane + [OH] --> methanol + [H]"
20544 -5.286 -5.160 -4.547 -23.414 -27.961 AB + CD --> AD + BC "C + [O-]Cl --> CCl + [OH-]"
20419 9.195 10.836 10.002 -2.092 7.910 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
20418 9.195 10.836 10.002 -2.092 7.910 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
20417 9.195 10.836 10.002 -2.092 7.910 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
20416 9.195 10.836 10.002 -2.092 7.910 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
20382 4.964 6.516 5.727 -1.951 3.776 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
20381 4.964 6.516 5.727 -1.951 3.776 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
20380 4.964 6.516 5.727 -1.951 3.776 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
20379 4.964 6.516 5.727 -1.951 3.776 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
20372 -8.248 -6.935 -7.766 -1.920 -9.686 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
20371 -8.248 -6.935 -7.766 -1.920 -9.686 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
20370 -8.248 -6.935 -7.766 -1.920 -9.686 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
20369 -8.248 -6.935 -7.766 -1.920 -9.686 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
19984 12.979 7.834 10.720 -0.042 10.678 AB + CD --> AD + BC "C xc{m06-2x} + CO xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
19918 3.252 4.069 4.193 0.021 4.214 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
19917 3.252 4.069 4.193 0.021 4.214 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
19916 3.252 4.069 4.193 0.021 4.214 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
19915 3.252 4.069 4.193 0.021 4.214 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
19895 13.946 10.548 13.355 -0.011 13.344 AB + CD --> AD + BC "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
19894 297.099 290.693 288.273 -145.356 142.917 AB + C --> AC + B "[Rn] xc{b3lyp} + C xc{b3lyp} --> [RnH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
19893 -19.196 -16.145 -18.631 -0.311 -18.943 AB + CD --> AD + BC "CC theory{dft} xc{pbe0} + hydrogen gas theory{dft} xc{pbe0} --> 2 methane theory{dft} xc{pbe0}"
19892 -105.270 -104.276 -103.623 -9.056 -112.679 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
19891 -105.270 -104.276 -103.623 -9.056 -112.679 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
19890 -105.270 -104.276 -103.623 -9.056 -112.679 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
19889 -105.270 -104.276 -103.623 -9.056 -112.679 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
19888 9.138 9.473 9.039 -0.818 8.221 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19887 9.138 9.473 9.039 -0.818 8.221 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19886 9.138 9.473 9.039 -0.818 8.221 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19885 9.138 9.473 9.039 -0.818 8.221 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19846 9.254 9.146 7.554 3.927 11.480 AB + CD --> AD + BC "CC + F --> CF + C"
19844 14.957 15.791 15.143 -1.902 13.241 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19843 14.957 15.791 15.143 -1.902 13.241 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19842 14.957 15.791 15.143 -1.902 13.241 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19841 14.957 15.791 15.143 -1.902 13.241 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19818 -102.649 -101.750 -101.098 -9.216 -110.314 AB + CD --> AD + BC "C + FF --> CF + F"
19817 -102.649 -101.750 -101.098 -9.216 -110.314 AB + CD --> AD + BC "C + FF --> CF + F"
19816 -102.649 -101.750 -101.098 -9.216 -110.314 AB + CD --> AD + BC "C + FF --> CF + F"
19815 -102.649 -101.750 -101.098 -9.216 -110.314 AB + CD --> AD + BC "C + FF --> CF + F"
19798 13.178 14.538 13.843 -1.662 12.181 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19797 13.178 14.538 13.843 -1.662 12.181 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19796 13.178 14.538 13.843 -1.662 12.181 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19795 13.178 14.538 13.843 -1.662 12.181 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19749 303.404 297.115 294.757 -145.966 148.791 AB + C --> AC + B "[Xe] xc{b3lyp} + C xc{b3lyp} --> [XeH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
19723 11.401 12.524 11.851 -2.271 9.580 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
19722 11.401 12.524 11.851 -2.271 9.580 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
19721 11.401 12.524 11.851 -2.271 9.580 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
19720 11.401 12.524 11.851 -2.271 9.580 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
19706 333.029 327.244 325.140 -149.126 176.015 AB + C --> AC + B "[Ar] xc{b3lyp} + C xc{b3lyp} --> [ArH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
19692 319.363 313.330 311.108 -147.706 163.403 AB + C --> AC + B "[Kr] xc{b3lyp} + C xc{b3lyp} --> [KrH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
19590 9.195 10.809 9.946 -2.032 7.914 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
19589 9.195 10.809 9.946 -2.032 7.914 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
19588 9.195 10.809 9.946 -2.032 7.914 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
19587 9.195 10.809 9.946 -2.032 7.914 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
19406 9.138 9.484 9.081 -0.887 8.194 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19405 9.138 9.484 9.081 -0.887 8.194 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19404 9.138 9.484 9.081 -0.887 8.194 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19403 9.138 9.484 9.081 -0.887 8.194 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
19364 -1.039 -0.477 -0.005 -0.812 -0.817 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
19363 -1.039 -0.477 -0.005 -0.812 -0.817 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
19362 -1.039 -0.477 -0.005 -0.812 -0.817 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
19361 -1.039 -0.477 -0.005 -0.812 -0.817 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
19341 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19340 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19339 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19338 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19306 9.740 11.600 11.054 0.000 11.054 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
19305 9.740 11.600 11.054 0.000 11.054 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
19304 9.740 11.600 11.054 0.000 11.054 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
19303 9.740 11.600 11.054 0.000 11.054 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
19302 10.913 11.887 11.209 -2.273 8.936 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
19301 10.913 11.887 11.209 -2.273 8.936 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
19300 10.913 11.887 11.209 -2.273 8.936 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
19299 10.913 11.887 11.209 -2.273 8.936 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
18676 14.957 15.802 15.185 -1.971 13.214 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
18675 14.957 15.802 15.185 -1.971 13.214 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
18674 14.957 15.802 15.185 -1.971 13.214 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
18673 14.957 15.802 15.185 -1.971 13.214 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
18211 7.531 9.082 8.291 -1.991 6.300 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
18210 7.531 9.082 8.291 -1.991 6.300 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
18209 7.531 9.082 8.291 -1.991 6.300 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
18208 7.531 9.082 8.291 -1.991 6.300 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
18207 -5.680 -4.369 -5.202 -1.960 -7.162 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
18206 -5.680 -4.369 -5.202 -1.960 -7.162 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
18205 -5.680 -4.369 -5.202 -1.960 -7.162 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
18204 -5.680 -4.369 -5.202 -1.960 -7.162 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
18189 9.716 11.651 11.220 0.000 11.220 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
18188 9.716 11.651 11.220 0.000 11.220 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
18187 9.716 11.651 11.220 0.000 11.220 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
18186 9.716 11.651 11.220 0.000 11.220 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
18099 -38.582 -34.766 -36.536 1.783 -34.753 ABC + DE --> DBE + AC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C"
18098 -38.582 -34.766 -36.536 1.783 -34.753 ABC + DE --> DBE + AC "COc1ccc(N(=O)=O)cc1N(=O)=O + [H][H] --> O=N(=O)c1ccc(O)c(N(=O)=O)c1 + C"
17539 2.248 3.142 2.595 -1.502 1.093 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
17538 2.248 3.142 2.595 -1.502 1.093 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
17537 2.248 3.142 2.595 -1.502 1.093 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
17536 2.248 3.142 2.595 -1.502 1.093 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
17513 -102.649 -101.750 -101.098 -9.256 -110.354 AB + CD --> AD + BC "C + FF --> CF + F"
17512 -102.649 -101.750 -101.098 -9.256 -110.354 AB + CD --> AD + BC "C + FF --> CF + F"
17511 -102.649 -101.750 -101.098 -9.256 -110.354 AB + CD --> AD + BC "C + FF --> CF + F"
17510 -102.649 -101.750 -101.098 -9.256 -110.354 AB + CD --> AD + BC "C + FF --> CF + F"
17409 9.254 9.146 7.554 3.967 11.520 AB + CD --> AD + BC "CC + F --> CF + C"
17402 15.844 12.002 14.717 1.148 15.866 ABC + DE --> DBE + AC "uracil + methane --> thymine + hydrogen gas"
17401 15.844 12.002 14.717 1.148 15.866 ABC + DE --> DBE + AC "uracil + methane --> thymine + hydrogen gas"
17078 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17077 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17076 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17075 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17074 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17073 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17072 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17071 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
16987 12.320 13.475 12.873 0.000 12.873 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
16986 12.320 13.475 12.873 0.000 12.873 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
16985 12.320 13.475 12.873 0.000 12.873 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
16984 12.320 13.475 12.873 0.000 12.873 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
16836 -107.089 -106.046 -105.362 0.000 -105.362 AB + CD --> AD + BC "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
16835 -107.089 -106.046 -105.362 0.000 -105.362 AB + CD --> AD + BC "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
16834 -107.089 -106.046 -105.362 0.000 -105.362 AB + CD --> AD + BC "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
16833 -107.089 -106.046 -105.362 0.000 -105.362 AB + CD --> AD + BC "C theory{pspw4} xc{pbe0} + FF theory{pspw4} xc{pbe0} --> CF theory{pspw4} xc{pbe0} + F theory{pspw4} xc{pbe0}"
16827 -0.359 0.928 0.336 0.000 0.336 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
16826 -0.359 0.928 0.336 0.000 0.336 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
16825 -0.359 0.928 0.336 0.000 0.336 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
16824 -0.359 0.928 0.336 0.000 0.336 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
16823 -105.515 -104.519 -103.866 -9.056 -112.922 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
16822 -105.515 -104.519 -103.866 -9.056 -112.922 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
16821 -105.515 -104.519 -103.866 -9.056 -112.922 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
16820 -105.515 -104.519 -103.866 -9.056 -112.922 AB + CD --> AD + BC "C xc{pbe0} + FF xc{pbe0} --> CF xc{pbe0} + F xc{pbe0}"
16819 -98.684 -97.909 -97.247 -8.427 -105.674 AB + CD --> AD + BC "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
16818 -98.684 -97.909 -97.247 -8.427 -105.674 AB + CD --> AD + BC "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
16817 -98.684 -97.909 -97.247 -8.427 -105.674 AB + CD --> AD + BC "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
16816 -98.684 -97.909 -97.247 -8.427 -105.674 AB + CD --> AD + BC "C xc{pbe} + FF xc{pbe} --> CF xc{pbe} + F xc{pbe}"
16789 -99.804 -99.095 -98.412 0.000 -98.412 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
16788 -99.804 -99.095 -98.412 0.000 -98.412 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
16787 -99.804 -99.095 -98.412 0.000 -98.412 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
16786 -99.804 -99.095 -98.412 0.000 -98.412 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
16782 8.603 9.585 8.909 -2.253 6.656 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
16781 8.603 9.585 8.909 -2.253 6.656 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
16780 8.603 9.585 8.909 -2.253 6.656 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
16779 8.603 9.585 8.909 -2.253 6.656 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
16742 298.577 292.218 289.801 -151.155 138.646 AB + C --> AC + B "[Rn] xc{pbe0} + C xc{pbe0} --> [RnH+] xc{pbe0} + [CH3-] xc{pbe0}"
16741 304.825 298.588 296.232 -151.815 144.417 AB + C --> AC + B "[Xe] xc{pbe0} + C xc{pbe0} --> [XeH+] xc{pbe0} + [CH3-] xc{pbe0}"
16740 333.418 327.696 325.596 -154.935 170.661 AB + C --> AC + B "[Ar] xc{pbe0} + C xc{pbe0} --> [ArH+] xc{pbe0} + [CH3-] xc{pbe0}"
16735 320.135 314.153 311.935 -153.545 158.390 AB + C --> AC + B "[Kr] xc{pbe0} + C xc{pbe0} --> [KrH+] xc{pbe0} + [CH3-] xc{pbe0}"
16729 -24657.597 -24642.131 -24641.906 0.282 -24641.625 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
16728 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16727 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16726 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16725 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16724 -74032.513 -73976.067 -73983.123 0.083 -73983.040 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
16709 -18.706 -15.660 -18.146 -0.311 -18.458 AB + CD --> AD + BC "CC theory{dft} xc{pbe0} + hydrogen gas theory{dft} xc{pbe0} --> 2 methane theory{dft} xc{pbe0}"
16708 -18.622 -10.104 -12.910 0.000 -12.910 AB + CD --> AD + BC "CC theory{pspw4} xc{pbe0} + hydrogen gas theory{pspw4} xc{pbe0} --> 2 methane theory{pspw4} xc{pbe0}"
15561 -20.146 -17.264 -19.707 -0.331 -20.038 AB + CD --> AD + BC "CC xc{blyp} + hydrogen gas xc{blyp} --> 2 methane xc{blyp}"
15548 -2.633 -1.311 -2.129 -1.931 -4.060 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
15547 -2.633 -1.311 -2.129 -1.931 -4.060 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
15546 -2.633 -1.311 -2.129 -1.931 -4.060 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
15545 -2.633 -1.311 -2.129 -1.931 -4.060 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
15524 10.601 12.152 11.359 -1.881 9.478 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
15523 10.601 12.152 11.359 -1.881 9.478 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
15522 10.601 12.152 11.359 -1.881 9.478 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
15521 10.601 12.152 11.359 -1.881 9.478 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
15477 -0.296 0.875 0.100 -2.041 -1.941 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
15476 -0.296 0.875 0.100 -2.041 -1.941 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
15475 -0.296 0.875 0.100 -2.041 -1.941 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
15474 -0.296 0.875 0.100 -2.041 -1.941 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
15451 13.179 14.549 13.885 -1.730 12.154 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
15450 13.179 14.549 13.885 -1.730 12.154 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
15449 13.179 14.549 13.885 -1.730 12.154 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
15448 13.179 14.549 13.885 -1.730 12.154 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
12982 9.689 11.618 11.284 0.000 11.284 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
12981 9.689 11.618 11.284 0.000 11.284 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
12980 9.689 11.618 11.284 0.000 11.284 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
12979 9.689 11.618 11.284 0.000 11.284 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
12803 9.195 10.809 9.947 -2.082 7.865 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
12802 9.195 10.809 9.947 -2.082 7.865 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
12801 9.195 10.809 9.947 -2.082 7.865 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
12800 9.195 10.809 9.947 -2.082 7.865 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
11542 -3.605 -2.257 -3.045 -2.163 -5.207 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
11541 -3.605 -2.257 -3.045 -2.163 -5.207 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
11540 -3.605 -2.257 -3.045 -2.163 -5.207 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
11539 -3.605 -2.257 -3.045 -2.163 -5.207 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
11067 -8655.390 -8616.577 -8621.090 0.000 -8621.090 AB + CD --> AD + BC "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [HH] theory{pspw}"
10742 304.262 297.865 295.464 -151.955 143.509 AB + C --> AC + B "[Rn] xc{m06-2x} + C xc{m06-2x} --> [RnH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
10741 297.099 290.692 288.272 -150.576 137.696 AB + C --> AC + B "[Rn] xc{b3lyp} + C xc{b3lyp} --> [RnH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
10740 298.822 292.458 290.041 -151.154 138.887 AB + C --> AC + B "[Rn] xc{pbe0} + C xc{pbe0} --> [RnH+] xc{pbe0} + [CH3-] xc{pbe0}"
10739 291.288 285.043 282.614 -149.976 132.638 AB + C --> AC + B "[Rn] xc{pbe} + C xc{pbe} --> [RnH+] xc{pbe} + [CH3-] xc{pbe}"
10738 308.695 302.458 300.113 -152.535 147.578 AB + C --> AC + B "[Xe] xc{m06-2x} + C xc{m06-2x} --> [XeH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
10737 303.404 297.114 294.756 -151.186 143.570 AB + C --> AC + B "[Xe] xc{b3lyp} + C xc{b3lyp} --> [XeH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
10736 305.070 298.828 296.472 -151.814 144.658 AB + C --> AC + B "[Xe] xc{pbe0} + C xc{pbe0} --> [XeH+] xc{pbe0} + [CH3-] xc{pbe0}"
10735 297.854 291.709 289.341 -150.616 138.725 AB + C --> AC + B "[Xe] xc{pbe} + C xc{pbe} --> [XeH+] xc{pbe} + [CH3-] xc{pbe}"
10734 322.312 316.294 314.084 -154.265 159.820 AB + C --> AC + B "[Kr] xc{m06-2x} + C xc{m06-2x} --> [KrH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
10733 319.363 313.329 311.107 -152.926 158.182 AB + C --> AC + B "[Kr] xc{b3lyp} + C xc{b3lyp} --> [KrH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
10732 320.380 314.393 312.175 -153.544 158.630 AB + C --> AC + B "[Kr] xc{pbe0} + C xc{pbe0} --> [KrH+] xc{pbe0} + [CH3-] xc{pbe0}"
10731 313.649 307.790 305.559 -152.306 153.253 AB + C --> AC + B "[Kr] xc{pbe} + C xc{pbe} --> [KrH+] xc{pbe} + [CH3-] xc{pbe}"
10730 335.044 329.265 327.172 -155.675 171.497 AB + C --> AC + B "[Ar] xc{m06-2x} + C xc{m06-2x} --> [ArH+] xc{m06-2x} + [CH3-] xc{m06-2x}"
10729 333.663 327.936 325.836 -154.934 170.901 AB + C --> AC + B "[Ar] xc{pbe0} + C xc{pbe0} --> [ArH+] xc{pbe0} + [CH3-] xc{pbe0}"
10728 327.388 321.739 319.626 -153.736 165.890 AB + C --> AC + B "[Ar] xc{pbe} + C xc{pbe} --> [ArH+] xc{pbe} + [CH3-] xc{pbe}"
10712 333.029 327.243 325.139 -154.346 170.794 AB + C --> AC + B "[Ar] xc{b3lyp} + C xc{b3lyp} --> [ArH+] xc{b3lyp} + [CH3-] xc{b3lyp}"
7463 12.800 13.653 13.035 -1.991 11.044 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7462 12.800 13.653 13.035 -1.991 11.044 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7461 12.800 13.653 13.035 -1.991 11.044 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7460 12.800 13.653 13.035 -1.991 11.044 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7429 10.108 11.475 10.807 -1.711 9.096 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
7428 10.108 11.475 10.807 -1.711 9.096 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
7427 10.108 11.475 10.807 -1.711 9.096 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
7426 10.108 11.475 10.807 -1.711 9.096 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
7328 13.946 10.537 13.312 0.058 13.371 AB + CD --> AD + BC "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
7300 -17.860 -13.628 -16.141 -0.291 -16.433 AB + CD --> AD + BC "CC xc{m06-2x} + hydrogen gas xc{m06-2x} --> 2 methane xc{m06-2x}"
7289 9.138 9.484 9.081 -0.927 8.154 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7288 9.138 9.484 9.081 -0.927 8.154 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7287 9.138 9.484 9.081 -0.927 8.154 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7286 9.138 9.484 9.081 -0.927 8.154 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
7283 17.860 13.628 16.141 0.291 16.433 AB + CD --> AD + BC "C theory{dft} xc{m06-2x} + C theory{dft} xc{m06-2x} --> CC theory{dft} xc{m06-2x} + [HH] theory{dft} xc{m06-2x}"
7282 18.834 15.933 18.374 0.360 18.735 AB + CD --> AD + BC "C xc{pbe} + C xc{pbe} --> CC xc{pbe} + [H][H] xc{pbe}"
7274 -18.834 -15.933 -18.374 -0.360 -18.735 AB + CD --> AD + BC "CC xc{pbe} + hydrogen gas xc{pbe} --> 2 methane xc{pbe}"
7267 -1.039 -0.477 -0.005 -0.852 -0.857 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7266 -1.039 -0.477 -0.005 -0.852 -0.857 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7265 -1.039 -0.477 -0.005 -0.852 -0.857 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7264 -1.039 -0.477 -0.005 -0.852 -0.857 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7259 0.090 0.993 0.444 -1.522 -1.077 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7258 0.090 0.993 0.444 -1.522 -1.077 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7257 0.090 0.993 0.444 -1.522 -1.077 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7256 0.090 0.993 0.444 -1.522 -1.077 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7255 -3.367 -2.199 -2.978 -2.021 -4.999 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7254 -3.367 -2.199 -2.978 -2.021 -4.999 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7253 -3.367 -2.199 -2.978 -2.021 -4.999 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7252 -3.367 -2.199 -2.978 -2.021 -4.999 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
7000 -18.834 -15.939 -18.380 -0.379 -18.759 AB + CD --> AD + BC "CC xc{pbe} + hydrogen gas xc{pbe} --> 2 methane xc{pbe}"
5539 -14.688 -16.727 -26.707 12.354 -14.353 CABD --> AB + CD "CC(=O)O --> C + O=C=O"
5538 -14.688 -16.727 -26.707 12.354 -14.353 CABD --> AB + CD "CC(=O)O --> C + O=C=O"
5537 -363.201 -358.161 -360.195 332.582 -27.613 AB + C --> AC + B "CC(=O)[O-] + [H+] --> O=C=O + C"
4991 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4990 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4989 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4988 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4272 -29.986 -26.199 -28.561 -5.430 -33.991 ABC + DE --> DBE + AC "2-methoxyphenol + hydrogen gas --> 1,2-dihydroxybenzene + methane"
4271 -29.986 -26.199 -28.561 -5.430 -33.991 ABC + DE --> DBE + AC "2-methoxyphenol + hydrogen gas --> 1,2-dihydroxybenzene + methane"
4270 -28.931 -25.222 -28.073 -3.743 -31.816 ABC + DE --> DBE + AC "anisole + hydrogen gas --> phenol + methane"
4269 -28.931 -25.222 -28.073 -3.743 -31.816 ABC + DE --> DBE + AC "anisole + hydrogen gas --> phenol + methane"
3285 -2.961 -3.721 -2.225 -0.973 -3.198 AB + CD --> AD + BC "C C + CCl CCl --> CC CC + Cl Cl"
3155 -17.564 -14.719 -17.209 -0.468 -17.677 AB + CD --> AD + BC "CC xc{lda} + hydrogen gas xc{lda} --> 2 methane xc{lda}"
2780 -41.709 -40.863 -40.476 -4.708 -45.184 AB + CD --> AD + BC "OCl + C --> O + CCl"
2650 -18.230 -13.025 -15.819 0.000 -15.819 AB + CD --> AD + BC "CC theory{pspw4} + hydrogen gas theory{pspw4} --> 2 methane theory{pspw4}"
2639 0.691 1.623 12.892 0.151 13.043 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
2638 0.691 1.623 12.892 0.151 13.043 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
2637 0.691 1.623 12.892 0.151 13.043 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
2636 0.691 1.623 12.892 0.151 13.043 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
2634 17.862 13.654 16.169 0.281 16.451 AB + CD --> AD + BC "C theory{dft} xc{m06-2x} + C theory{dft} xc{m06-2x} --> CC theory{dft} xc{m06-2x} + [HH] theory{dft} xc{m06-2x}"
2632 18.835 15.947 18.388 0.359 18.747 AB + CD --> AD + BC "C xc{pbe} + C xc{pbe} --> CC xc{pbe} + [H][H] xc{pbe}"
2623 -17.562 -14.681 -17.172 -0.490 -17.661 AB + CD --> AD + BC "CC xc{lda} + hydrogen gas xc{lda} --> 2 methane xc{lda}"
2617 13.626 7.586 10.563 0.000 10.563 AB + CD --> AD + BC "C theory{pspw4} + CO theory{pspw4} --> CCO theory{pspw4} + [HH] theory{pspw4}"
2616 18.230 13.033 15.827 0.000 15.827 AB + CD --> AD + BC "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [HH] theory{pspw}"
2615 12.979 7.834 10.719 0.008 10.727 AB + CD --> AD + BC "C xc{m06-2x} + CO xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
2613 17.153 13.177 15.239 0.192 15.431 AB + CD --> AD + BC "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
2612 -103.636 -102.729 -102.076 -9.236 -111.312 AB + CD --> AD + BC "C + FF --> CF + F"
2611 -103.636 -102.729 -102.076 -9.236 -111.312 AB + CD --> AD + BC "C + FF --> CF + F"
2610 -103.636 -102.729 -102.076 -9.236 -111.312 AB + CD --> AD + BC "C + FF --> CF + F"
2609 -103.636 -102.729 -102.076 -9.236 -111.312 AB + CD --> AD + BC "C + FF --> CF + F"
2608 19.094 15.430 18.213 0.157 18.370 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
2607 -99.723 -99.229 -98.554 0.000 -98.554 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
2606 -99.723 -99.229 -98.554 0.000 -98.554 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
2605 -99.723 -99.229 -98.554 0.000 -98.554 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
2604 -99.723 -99.229 -98.554 0.000 -98.554 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
2599 20.313 17.125 19.598 0.300 19.898 AB + CD --> AD + BC "C + C --> CC + [HH]"
2595 9.699 11.578 11.180 0.000 11.180 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
2594 9.699 11.578 11.180 0.000 11.180 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
2593 9.699 11.578 11.180 0.000 11.180 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
2571 18.230 13.025 15.819 0.000 15.819 AB + CD --> AD + BC "C theory{pspw4} + C theory{pspw4} --> CC theory{pspw4} + [HH] theory{pspw4}"
2568 1.469 2.035 1.619 -0.822 0.797 AB + CD --> AD + BC "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
2567 1.469 2.035 1.619 -0.822 0.797 AB + CD --> AD + BC "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
2566 1.469 2.035 1.619 -0.822 0.797 AB + CD --> AD + BC "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
2565 -1.039 -0.474 -0.002 -0.843 -0.845 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2564 -1.039 -0.474 -0.002 -0.843 -0.845 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2563 -1.039 -0.474 -0.002 -0.843 -0.845 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2562 -0.823 -0.016 -0.358 0.000 -0.358 AB + CD --> AD + BC "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
2561 -0.823 -0.016 -0.358 0.000 -0.358 AB + CD --> AD + BC "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
2560 -0.823 -0.016 -0.358 0.000 -0.358 AB + CD --> AD + BC "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
2559 -0.016 0.989 0.411 -1.472 -1.061 AB + CD --> AD + BC "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
2558 -0.016 0.989 0.411 -1.472 -1.061 AB + CD --> AD + BC "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
2557 -0.016 0.989 0.411 -1.472 -1.061 AB + CD --> AD + BC "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
2556 -1.194 -0.205 -0.871 -1.703 -2.574 AB + CD --> AD + BC "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
2555 -1.194 -0.205 -0.871 -1.703 -2.574 AB + CD --> AD + BC "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
2554 -1.194 -0.205 -0.871 -1.703 -2.574 AB + CD --> AD + BC "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
2553 -1.418 -0.417 -0.991 -1.482 -2.473 AB + CD --> AD + BC "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
2552 -1.418 -0.417 -0.991 -1.482 -2.473 AB + CD --> AD + BC "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
2551 -1.418 -0.417 -0.991 -1.482 -2.473 AB + CD --> AD + BC "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
2550 0.090 0.996 0.447 -1.513 -1.065 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2549 0.090 0.996 0.447 -1.513 -1.065 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2548 0.090 0.996 0.447 -1.513 -1.065 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2547 -0.359 0.937 0.348 0.000 0.348 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
2546 -0.359 0.937 0.348 0.000 0.348 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
2545 -0.359 0.937 0.348 0.000 0.348 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
2544 -2.775 -1.461 -2.282 -1.962 -4.244 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
2543 -2.775 -1.461 -2.282 -1.962 -4.244 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
2542 -2.775 -1.461 -2.282 -1.962 -4.244 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
2541 -3.600 -2.248 -3.035 -2.153 -5.188 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
2540 -3.600 -2.248 -3.035 -2.153 -5.188 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
2539 -3.600 -2.248 -3.035 -2.153 -5.188 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
2538 -3.367 -2.196 -2.975 -2.012 -4.987 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2537 -3.367 -2.196 -2.975 -2.012 -4.987 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2536 -3.367 -2.196 -2.975 -2.012 -4.987 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
2535 -3.056 -1.459 -2.158 0.000 -2.158 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
2534 -3.056 -1.459 -2.158 0.000 -2.158 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
2533 -3.056 -1.459 -2.158 0.000 -2.158 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
2532 3.317 3.979 3.511 -0.228 3.284 AB + CD --> AD + BC "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
2531 3.317 3.979 3.511 -0.228 3.284 AB + CD --> AD + BC "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
2530 3.317 3.979 3.511 -0.228 3.284 AB + CD --> AD + BC "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
2529 11.332 12.316 11.657 -2.234 9.422 AB + CD --> AD + BC "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
2528 11.332 12.316 11.657 -2.234 9.422 AB + CD --> AD + BC "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
2527 11.332 12.316 11.657 -2.234 9.422 AB + CD --> AD + BC "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
2526 11.402 12.523 11.852 -2.321 9.531 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
2525 11.402 12.523 11.852 -2.321 9.531 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
2524 11.402 12.523 11.852 -2.321 9.531 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
2477 10.913 11.890 11.209 -2.175 9.035 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
2476 10.913 11.890 11.209 -2.175 9.035 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
2475 10.913 11.890 11.209 -2.175 9.035 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
2474 12.800 13.656 13.038 -1.982 11.056 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2473 12.800 13.656 13.038 -1.982 11.056 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2472 12.800 13.656 13.038 -1.982 11.056 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2471 12.321 13.484 12.884 0.000 12.884 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
2470 12.321 13.484 12.884 0.000 12.884 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
2469 12.321 13.484 12.884 0.000 12.884 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
2468 9.342 10.887 10.116 -1.982 8.134 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
2467 9.342 10.887 10.116 -1.982 8.134 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
2466 9.342 10.887 10.116 -1.982 8.134 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
2465 9.201 10.818 9.957 -2.072 7.884 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
2464 9.201 10.818 9.957 -2.072 7.884 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
2463 9.201 10.818 9.957 -2.072 7.884 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
2462 10.107 11.478 10.810 -1.702 9.108 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2461 10.107 11.478 10.810 -1.702 9.108 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2460 10.107 11.478 10.810 -1.702 9.108 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2459 9.715 11.665 11.256 0.000 11.256 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
2458 9.715 11.665 11.256 0.000 11.256 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
2457 9.715 11.665 11.256 0.000 11.256 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
2395 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
2394 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
2393 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
2351 9.138 9.487 9.084 -0.918 8.166 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2350 9.138 9.487 9.084 -0.918 8.166 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2349 9.138 9.487 9.084 -0.918 8.166 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
2290 -1.692 -1.066 -0.925 -0.863 -1.788 AB + CD --> AD + BC "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
2289 -1.692 -1.066 -0.925 -0.863 -1.788 AB + CD --> AD + BC "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
2288 -1.692 -1.066 -0.925 -0.863 -1.788 AB + CD --> AD + BC "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
2259 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2258 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2257 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2256 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2246 3.252 4.069 4.193 -0.029 4.165 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
2245 3.252 4.069 4.193 -0.029 4.165 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
2244 3.252 4.069 4.193 -0.029 4.165 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
2213 8.797 9.316 8.897 0.000 8.897 AB + CD --> AD + BC "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
2212 8.797 9.316 8.897 0.000 8.897 AB + CD --> AD + BC "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
2211 8.797 9.316 8.897 0.000 8.897 AB + CD --> AD + BC "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
2210 -1.302 -0.547 -0.757 -0.913 -1.670 AB + CD --> AD + BC "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
2209 -1.302 -0.547 -0.757 -0.913 -1.670 AB + CD --> AD + BC "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
2208 -1.302 -0.547 -0.757 -0.913 -1.670 AB + CD --> AD + BC "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
2197 2.788 3.444 2.954 -0.149 2.805 AB + CD --> AD + BC "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
2196 2.788 3.444 2.954 -0.149 2.805 AB + CD --> AD + BC "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
2195 2.788 3.444 2.954 -0.149 2.805 AB + CD --> AD + BC "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
2191 -39.533 -38.990 -38.584 0.000 -38.584 AB + CD --> AD + BC "C theory{pspw4} + OCl theory{pspw4} --> O theory{pspw4} + CCl theory{pspw4}"
2188 23.275 20.846 21.823 1.274 23.097 AB + CD --> AD + BC "C + Cl --> CCl + [HH]"
2168 13.946 10.540 13.315 0.067 13.383 AB + CD --> AD + BC "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
2150 -5.200 -3.889 -4.707 -1.963 -6.670 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
2149 -5.200 -3.889 -4.707 -1.963 -6.670 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
2148 -5.200 -3.889 -4.707 -1.963 -6.670 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
2127 -19.683 -16.773 -19.245 -0.189 -19.434 ABC + DE --> DBE + AC "CSC + [HH] --> CS + C"
2126 -19.683 -16.773 -19.245 -0.189 -19.434 ABC + DE --> DBE + AC "CSC + [HH] --> CS + C"
2084 8.035 9.573 8.780 -1.912 6.868 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
2083 8.035 9.573 8.780 -1.912 6.868 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
2082 8.035 9.573 8.780 -1.912 6.868 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
2008 27.952 26.217 24.931 17.599 42.530 AB + C --> AC + B "Methyl + hydroxide --> [CH3-] + water"
1955 15.753 12.007 14.837 -0.040 14.797 AB + CD --> AD + BC "C + CO --> CCO + [HH]"
1794 19.159 15.516 18.205 0.166 18.371 AB + CD --> AD + BC "CCC + methane --> CCCC + [HH]"
1724 -17.645 -11.636 -14.728 0.000 -14.728 AB + CD --> AD + BC "CCCC theory{pspw4} + [H][H] theory{pspw4} --> Methane theory{pspw4} + propane theory{pspw4}"
1720 -16.816 -10.975 -14.325 0.000 -14.325 AB + CD --> AD + BC "CCC theory{pspw4} + [H][H] theory{pspw4} --> methane theory{pspw4} + ethane theory{pspw4}"
1719 16.816 10.975 14.325 0.000 14.325 AB + CD --> AD + BC "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
1616 12.979 7.834 10.719 0.008 10.727 AB + CD --> AD + BC "C xc{m06-2x} + CO xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
1615 13.946 10.540 13.315 0.067 13.383 AB + CD --> AD + BC "C xc{pbe} + CO xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
1614 13.626 7.586 10.563 0.000 10.563 AB + CD --> AD + BC "C theory{pspw4} + CO theory{pspw4} --> CCO theory{pspw4} + [HH] theory{pspw4}"
1570 17.153 13.177 15.239 0.192 15.431 AB + CD --> AD + BC "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
1556 19.159 15.516 18.205 0.166 18.371 AB + CD --> AD + BC "CCC + methane --> CCCC + [HH]"
1550 19.094 15.430 18.213 0.157 18.370 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
1545 23.275 20.846 21.823 1.274 23.097 AB + CD --> AD + BC "C + Cl --> CCl + [HH]"
1544 15.753 12.007 14.837 -0.040 14.797 AB + CD --> AD + BC "C + CO --> CCO + [HH]"
1519 1.469 2.035 1.619 -0.822 0.797 AB + CD --> AD + BC "SCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CS theory{ccsd(t)}"
1518 -0.016 0.989 0.411 -1.472 -1.061 AB + CD --> AD + BC "SC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CS theory{ccsd(t)}"
1517 -2.775 -1.461 -2.282 -1.962 -4.244 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CS theory{ccsd(t)}"
1516 3.317 3.979 3.511 -0.228 3.284 AB + CD --> AD + BC "OCCl theory{ccsd(t)} + C theory{ccsd(t)} --> CCl theory{ccsd(t)} + CO theory{ccsd(t)}"
1515 11.332 12.316 11.657 -2.234 9.422 AB + CD --> AD + BC "OC(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClCCl theory{ccsd(t)} + CO theory{ccsd(t)}"
1514 9.342 10.887 10.116 -1.982 8.134 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{ccsd(t)} + C theory{ccsd(t)} --> ClC(Cl)Cl theory{ccsd(t)} + CO theory{ccsd(t)}"
1490 12.321 13.484 12.884 0.000 12.884 AB + CD --> AD + BC "OC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CO theory{pspw4}"
1489 -1.302 -0.547 -0.757 -0.913 -1.670 AB + CD --> AD + BC "SCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CS xc{m06-2x}"
1488 -1.692 -1.066 -0.925 -0.863 -1.788 AB + CD --> AD + BC "SCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CS xc{b3lyp}"
1487 -1.039 -0.474 -0.002 -0.843 -0.845 AB + CD --> AD + BC "SCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
1486 -0.823 -0.016 -0.358 0.000 -0.358 AB + CD --> AD + BC "SCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CS theory{pspw4}"
1485 -1.194 -0.205 -0.871 -1.703 -2.574 AB + CD --> AD + BC "SC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CS xc{m06-2x}"
1484 -1.418 -0.417 -0.991 -1.482 -2.473 AB + CD --> AD + BC "SC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CS xc{b3lyp}"
1483 0.090 0.996 0.447 -1.513 -1.065 AB + CD --> AD + BC "SC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
1482 -0.359 0.937 0.348 0.000 0.348 AB + CD --> AD + BC "SC(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClCCl theory{pspw4} + CS theory{pspw4}"
1481 -3.600 -2.248 -3.035 -2.153 -5.188 AB + CD --> AD + BC "SC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CS xc{m06-2x}"
1480 -3.367 -2.196 -2.975 -2.012 -4.987 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClC(Cl)Cl theory{dft} xc{pbe} + CS theory{dft} xc{pbe}"
1479 -3.056 -1.459 -2.158 0.000 -2.158 AB + CD --> AD + BC "SC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CS theory{pspw4}"
1478 3.252 4.069 4.193 -0.029 4.165 AB + CD --> AD + BC "OCCl xc{m06-2x} + C xc{m06-2x} --> CCl xc{m06-2x} + CO xc{m06-2x}"
1477 2.788 3.444 2.954 -0.149 2.805 AB + CD --> AD + BC "OCCl xc{b3lyp} + C xc{b3lyp} --> CCl xc{b3lyp} + CO xc{b3lyp}"
1476 9.138 9.487 9.084 -0.918 8.166 AB + CD --> AD + BC "OCCl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> CCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
1475 8.797 9.316 8.897 0.000 8.897 AB + CD --> AD + BC "OCCl theory{pspw4} + C theory{pspw4} --> CCl theory{pspw4} + CO theory{pspw4}"
1474 11.402 12.523 11.852 -2.321 9.531 AB + CD --> AD + BC "OC(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClCCl xc{m06-2x} + CO xc{m06-2x}"
1473 10.913 11.890 11.209 -2.175 9.035 AB + CD --> AD + BC "OC(Cl)Cl xc{b3lyp} + C xc{b3lyp} --> ClCCl xc{b3lyp} + CO xc{b3lyp}"
1472 12.800 13.656 13.038 -1.982 11.056 AB + CD --> AD + BC "OC(Cl)Cl theory{dft} xc{pbe} + C theory{dft} xc{pbe} --> ClCCl theory{dft} xc{pbe} + CO theory{dft} xc{pbe}"
1471 9.201 10.818 9.957 -2.072 7.884 AB + CD --> AD + BC "OC(Cl)(Cl)Cl xc{m06-2x} + C xc{m06-2x} --> ClC(Cl)Cl xc{m06-2x} + CO xc{m06-2x}"
1470 9.715 11.665 11.256 0.000 11.256 AB + CD --> AD + BC "OC(Cl)(Cl)Cl theory{pspw4} + C theory{pspw4} --> ClC(Cl)Cl theory{pspw4} + CO theory{pspw4}"
1454 -17.859 -13.618 -16.131 1.020 -15.111 AB + CD --> AD + BC "CC xc{m06-2x} solvation_type{COSMO-SMD} basis{6-311++G(2d,2p)} + hydrogen gas xc{m06-2x} solvation_type{COSMO-SMD} basis{6-311++G(2d,2p)} --> 2 methane xc{m06-2x} solvation_type{COSMO-SMD} basis{6-311++G(2d,2p)}"
1397 8.035 9.573 8.780 -1.912 6.868 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
1301 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
1298 0.691 1.623 12.892 0.151 13.043 ABC + DE --> DBE + AC "CC + Br --> CBr + C"
1297 8.267 8.165 6.573 3.989 10.562 AB + CD --> AD + BC "CC + F --> CF + C"
1296 2.961 3.721 2.225 0.973 3.198 AB + CD --> AD + BC "CC + Cl --> CCl + C"
1137 -99.723 -99.229 -98.554 0.000 -98.554 AB + CD --> AD + BC "C theory{pspw4} + FF theory{pspw4} --> CF theory{pspw4} + F theory{pspw4}"
1135 -103.636 -102.727 -102.073 -9.236 -111.309 AB + CD --> AD + BC "C + FF --> CF + F"
1134 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
1133 15.753 11.993 14.795 0.040 14.835 AB + CD --> AD + BC "C + CO --> CCO + [HH]"
1123 57.003 54.647 53.414 0.000 53.414 AB + C --> AC + B "C theory{pspw4} + [O][O] mult{3} theory{pspw4} --> [CH3] theory{pspw4} + O[O] theory{pspw4}"
1122 17.893 15.562 14.276 -7.147 7.128 AB + C --> AC + B "C + [O][O] --> [CH3] + O[O]"
1120 56.496 54.148 52.861 -8.387 44.474 AB + C --> AC + B "C + [O][O] mult{3} --> [CH3] + O[O]"
1046 18.230 13.025 15.819 0.000 15.819 AB + CD --> AD + BC "C theory{pspw4} + C theory{pspw4} --> CC theory{pspw4} + [H][H] theory{pspw4}"
1045 18.835 15.947 18.388 0.359 18.747 AB + CD --> AD + BC "C xc{pbe} + C xc{pbe} --> CC xc{pbe} + [H][H] xc{pbe}"
1038 18.230 13.033 15.827 0.000 15.827 AB + CD --> AD + BC "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [HH] theory{pspw}"
1003 20.313 17.125 19.598 0.300 19.898 AB + CD --> AD + BC "2 methane --> ethane + hydrogen gas"
826 -429.320 -425.070 -425.598 179.594 -48.804 AB + C --> AC + B "Methyl chloride + 2 SHE + [H+] --> methane + chloride"
770 23.275 20.847 21.824 1.274 23.098 ABC + DE --> DBE + AC "C + Cl --> CCl + [HH]"
769 17.861 13.651 16.166 0.279 16.446 ABC + DE --> DBE + AC "C theory{dft} xc{m06-2x} + C theory{dft} xc{m06-2x} --> CC theory{dft} xc{m06-2x} + [HH] theory{dft} xc{m06-2x}"
733 -2.961 -3.721 -2.225 -0.965 -3.190 ABC + DE --> DBE + AC "C xyzdata{C -4.35871 1.05179 0.44311 | H -3.71744 1.52014 1.19704 | H -5.03511 0.34981 0.93473 | H -4.93559 1.82584 -0.06684 | H -3.73421 0.52050 -0.27780} + CCl xyzdata{C -3.48116 -1.61471 0.96978 | H -3.70956 -2.31414 0.16002 | H -3.64592 -0.58881 0.63495 | H -4.10897 -1.83094 1.83742 | Cl -1.77912 -1.80623 1.42661} --> CC xyzdata{C 3.52635 -0.20792 0.52731 | H 3.24903 -0.99635 -0.17847 | C 3.52578 1.13977 -0.15652 | H 2.81253 -0.21925 1.35547 | H 4.51952 -0.43504 0.92509 | H 4.24761 1.15350 -0.97789 | H 3.79417 1.92860 0.55175 | H 2.53571 1.36376 -0.56349} + Cl xyzdata{Cl 3.52529 -3.59738 0.33234 | H 4.14912 -4.13442 -0.39711}"
728 -18.952 -10.916 -13.691 0.000 -13.691 AB + CD --> AD + BC "CC theory{pspw} xc{blyp} + hydrogen gas theory{pspw} xc{blyp} --> 2 methane theory{pspw} xc{blyp}"
551 -5.200 -3.886 -4.708 -1.972 -6.680 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)S + C --> C(Cl)(Cl)Cl + CS"
530 -17.643 -11.621 -14.711 0.000 -14.711 AB + CD --> AD + BC "CCCC theory{pspw4} + [H][H] theory{pspw4} --> Methane theory{pspw4} + propane theory{pspw4}"
529 -19.159 -15.516 -18.205 -0.166 -18.371 AB + CD --> AD + BC "CCCC + [H][H] --> Methane + propane"
526 -16.813 -10.986 -14.330 0.000 -14.330 AB + CD --> AD + BC "CCC theory{pspw4} + [H][H] theory{pspw4} --> methane theory{pspw4} + ethane theory{pspw4}"
525 -19.094 -15.430 -18.213 -0.157 -18.370 AB + CD --> AD + BC "CCC + [H][H] --> methane + ethane"
524 16.813 10.986 14.330 0.000 14.330 ABC + DE --> DBE + AC "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
523 16.813 10.986 14.330 0.000 14.330 ABC + DE --> DBE + AC "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
522 16.813 10.986 14.330 0.000 14.330 ABC + DE --> DBE + AC "Methane theory{pspw4} + ethane theory{pspw4} --> CCC theory{pspw4} + [H][H] theory{pspw4}"
392 19.094 15.430 18.213 0.157 18.370 ABC + DE --> DBE + AC "C + CC --> CCC + [H][H]"
391 19.094 15.430 18.213 0.157 18.370 ABC + DE --> DBE + AC "C + CC --> CCC + [H][H]"
390 19.094 15.430 18.213 0.157 18.370 ABC + DE --> DBE + AC "C + CC --> CCC + [H][H]"
389 20.313 17.125 19.598 0.300 19.898 ABC + DE --> DBE + AC "2 methane --> ethane + hydrogen gas"
305 19.159 15.516 18.205 0.166 18.371 ABC + DE --> DBE + AC "CCC + methane --> CCCC + [HH]"
304 19.159 15.516 18.205 0.166 18.371 ABC + DE --> DBE + AC "CCC + methane --> CCCC + [HH]"
303 19.159 15.516 18.205 0.166 18.371 ABC + DE --> DBE + AC "CCC + methane --> CCCC + [HH]"
302 19.159 15.516 18.205 0.166 18.371 ABC + DE --> DBE + AC "CCC + methane --> CCCC + [HH]"
300 10.107 11.478 10.810 -1.702 9.108 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
252 -18.370 -15.183 -17.656 -0.302 -17.958 AB + CD --> AD + BC "CC theory{mp2} + hydrogen gas theory{mp2} --> 2 methane theory{mp2}"
251 -18.835 -15.947 -18.388 -0.359 -18.747 AB + CD --> AD + BC "CC xc{pbe} + hydrogen gas xc{pbe} --> 2 methane xc{pbe}"
250 -17.861 -13.651 -16.166 -0.279 -16.446 AB + CD --> AD + BC "CC xc{m06-2x} + hydrogen gas xc{m06-2x} --> 2 methane xc{m06-2x}"
249 -18.230 -13.033 -15.827 0.000 -15.827 AB + CD --> AD + BC "CC theory{pspw} + hydrogen gas theory{pspw} --> 2 methane theory{pspw}"
248 -18.235 -13.029 -15.831 0.000 -15.831 AB + CD --> AD + BC "CC theory{pspw4} + hydrogen gas theory{pspw4} --> 2 methane theory{pspw4}"
244 -18.595 -15.388 -17.862 -0.320 -18.182 AB + CD --> AD + BC "CC theory{ccsd(t)} + hydrogen gas theory{ccsd(t)} --> 2 methane theory{ccsd(t)}"
243 17.153 13.177 15.239 0.192 15.431 ABC + DE --> DBE + AC "c1ccccc1 + C --> Cc1ccccc1 + [H][H]"
215 -17.563 -14.682 -17.142 -0.481 -17.623 AB + CD --> AD + BC "CC xc{lda} + hydrogen gas xc{lda} --> 2 methane xc{lda}"
75 9.699 11.578 11.180 0.000 11.180 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O theory{pspw} + C theory{pspw} --> C(Cl)(Cl)Cl theory{pspw} + CO theory{pspw}"
74 10.107 11.463 10.779 -1.800 8.978 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O xc{pbe} + C xc{pbe} --> C(Cl)(Cl)Cl xc{pbe} + CO xc{pbe}"
73 8.035 9.579 8.808 -1.992 6.816 AB + CD --> AD + BC "C(Cl)(Cl)(Cl)O + C --> C(Cl)(Cl)Cl + CO"
70 18.230 13.033 15.827 0.000 15.827 ABC + DE --> DBE + AC "C theory{pspw} + C theory{pspw} --> CC theory{pspw} + [H][H] theory{pspw}"
60 -39.533 -38.990 -38.584 0.000 -38.584 AB + CD --> AD + BC "C theory{pspw4} + OCl theory{pspw4} --> O theory{pspw4} + CCl theory{pspw4}"
9 -41.709 -40.864 -40.477 -4.717 -45.194 AB + CD --> AD + BC "OCl + C --> O + CCl"
2 -20.313 -17.125 -19.598 -0.300 -19.898 AB + CD --> AD + BC "CC + hydrogen gas --> 2 methane"
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.