Results from an EMSL Arrows Request
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}})
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The id(s) for emsiles = CC theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60978
Use id=% instead of esmiles to print other entries.
mformula = C2H6
iupac = ethane
PubChem = 6324
PubChem LCSS = 6324
cas = 74-84-0
synonyms = ETHANE; Dimethyl; Bimethyl; Methylmethane; 74-84-0; Ethyl hydride; UNII-L99N5N533T; CHEBI:42266; L99N5N533T; Alkanes, C2-3; ETHANE-1,1-D2; ETHANE-1,2-D2; OET; HSDB 941; Alkanes, C1-2; EINECS 200-814-8; UN1035; UN1961; C2H6; Liquid overheads; Ethylidyne radical; 5177-70-8; 68475-58-1; ETHANE, LIQUID; Ethane, >=99%; Ethane, 99.99%; EC 200-814-8; Ethane, refrigerated liquid; C[C]; CHEMBL135626; DTXSID6026377; EINECS 270-651-5; EINECS 271-734-9; Ethane, >=99.95% (GC); 1,1,1,2,2,2-Ethanehexaylradical; MFCD00009023; AKOS015915921; Ethane [UN1035] [Flammable gas]; MCULE-8677953674; UN 1035; UN 1961; Ethane, Messer(R) CANGas, 99.95%; 68475-57-0; FT-0603689; FT-0625723; FT-0627643; 5849-EP2269978A2; 5849-EP2269985A2; 5849-EP2269990A1; 5849-EP2269991A2; 5849-EP2269992A1; 5849-EP2270003A1; 5849-EP2270004A1; 5849-EP2270006A1; 5849-EP2272491A1; 5849-EP2272517A1; 5849-EP2272839A1; 5849-EP2272840A1; 5849-EP2275412A1; 5849-EP2277867A2; 5849-EP2280003A2; 5849-EP2280006A1; 5849-EP2280010A2; 5849-EP2284150A2; 5849-EP2284151A2; 5849-EP2284152A2; 5849-EP2284153A2; 5849-EP2284155A2; 5849-EP2284156A2; 5849-EP2284164A2; 5849-EP2284169A1; 5849-EP2287140A2; 5849-EP2287148A2; 5849-EP2287150A2; 5849-EP2287158A1; 5849-EP2287161A1; 5849-EP2287162A1; 5849-EP2287167A1; 5849-EP2292606A1; 5849-EP2295402A2; 5849-EP2295419A2; 5849-EP2295426A1; 5849-EP2295427A1; 5849-EP2295437A1; 5849-EP2298734A2; 5849-EP2298746A1; 5849-EP2298755A1; 5849-EP2298766A1; 5849-EP2298767A1; 5849-EP2298770A1; 5849-EP2298774A1; 5849-EP2298775A1; 5849-EP2301940A1; 5849-EP2305637A2; 5849-EP2305655A2; 5849-EP2305671A1; 5849-EP2308833A2; 5849-EP2308844A2; 5849-EP2308845A2; 5849-EP2308846A2; 5849-EP2308873A1; 5849-EP2308875A1; 5849-EP2311806A2; 5849-EP2311808A1; 5849-EP2311829A1; 5849-EP2311830A1; 5849-EP2311831A1; 5849-EP2311834A1; 5849-EP2311841A1; 5849-EP2311842A2; 5849-EP2314295A1; 5849-EP2314574A1; 5849-EP2314582A1; 5849-EP2314584A1; 5849-EP2314587A1; 5849-EP2314588A1; 5849-EP2316459A1; 5849-EP2316836A1; 7509-EP2269988A2; 7509-EP2270008A1; 7509-EP2275413A1; 7509-EP2275417A2; 7509-EP2277622A1; 7509-EP2277876A1; 7509-EP2277878A1; 7509-EP2284162A2; 7509-EP2284163A2; 7509-EP2287156A1; 7509-EP2287163A1; 7509-EP2292593A2; 7509-EP2292614A1; 7509-EP2292617A1; 7509-EP2301918A1; 7509-EP2301940A1; 7509-EP2305668A1; 7509-EP2305671A1; 7509-EP2305678A1; 7509-EP2305683A1; 7509-EP2308880A1; 7509-EP2311807A1; 7509-EP2311817A1; 7509-EP2311839A1; 7509-EP2314588A1; 7509-EP2314589A1; 7509-EP2316832A1; 7509-EP2316833A1; 7509-EP2316837A1; 7509-EP2374526A1; 7509-EP2380661A2; Q52858; S-6468; 39109-EP2279741A2; 39109-EP2305644A1; 39109-EP2311830A1; 40206-EP2270004A1; 40206-EP2270010A1; 40206-EP2272846A1; 40206-EP2275422A1; 40206-EP2292088A1; 40206-EP2295412A1; 40206-EP2295413A1; 40206-EP2308866A1; 40206-EP2308883A1; 40206-EP2311830A1; 40206-EP2374454A1; 96129-EP2269992A1; 96129-EP2305644A1; Q27132187; B89E451F-F83E-471B-8B27-36FC23EF5CA1; Ethane, refrigerated liquid [UN1961] [Flammable gas]; 5177-75-3
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 = 60978
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-377068-2021-6-21-8:37:1 (download)
homo-restricted.cube-377068-2021-6-21-8:37:1 (download)
mo_orbital_nwchemarrows-orbital.out-288557-2021-6-23-8:37:1 (download)
image_resset: api/image_reset/60978
Calculation performed by Eric Bylaska - we19993.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 1671.000000 seconds (0 days 0 hours 27 minutes 51 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60978
iupac = ethane
mformula = C2H6
inchi = InChI=1S/C2H6/c1-2/h1-2H3
inchikey = OTMSDBZUPAUEDD-UHFFFAOYSA-N
esmiles = CC theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -79.803360 Hartrees
enthalpy correct.= 0.080138 Hartrees
entropy = 57.789 cal/mol-K
solvation energy = 0.960 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.770 kcal/mol
Honig cavity dispersion = 4.552 kcal/mol
ASA solvent accesible surface area = 182.094 Angstrom2
ASA solvent accesible volume = 160.626 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.52501
2 Stretch C1 H3 1.08972
3 Stretch C1 H4 1.08971
4 Stretch C1 H5 1.08971
5 Stretch C2 H6 1.08971
6 Stretch C2 H7 1.08972
7 Stretch C2 H8 1.08972
8 Bend C2 C1 H3 111.22102
9 Bend C2 C1 H4 111.22173
10 Bend C2 C1 H5 111.21728
11 Bend H3 C1 H4 107.66584
12 Bend H3 C1 H5 107.66739
13 Bend H4 C1 H5 107.66845
14 Bend C1 C2 H6 111.21731
15 Bend C1 C2 H7 111.22173
16 Bend C1 C2 H8 111.22098
17 Bend H6 C2 H7 107.66848
18 Bend H6 C2 H8 107.66740
19 Bend H7 C2 H8 107.66582
20 Dihedral H3 C1 C2 H6 59.99356
21 Dihedral H3 C1 C2 H7 -60.00737
22 Dihedral H3 C1 C2 H8 179.99261
23 Dihedral H4 C1 C2 H6 -60.00653
24 Dihedral H4 C1 C2 H7 179.99255
25 Dihedral H4 C1 C2 H8 59.99253
26 Dihedral H5 C1 C2 H6 179.99261
27 Dihedral H5 C1 C2 H7 59.99169
28 Dihedral H5 C1 C2 H8 -60.00834
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60978
iupac = ethane
mformula = C2H6
InChI = InChI=1S/C2H6/c1-2/h1-2H3
smiles = CC
esmiles = CC theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 45.64 eV
--- -- ---
-- -- -- -
---- ----
---- ----
---- ----
-- -- -- -
--- -- ---
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---- ----
----------
----------
---- ----
---- ----
--- -- ---
- - - - --
----------
---- ----
--- -- ---
----------
---- ----
-- -- -- -
- - - - --
- - - - --
-- -- -- - LUMO= 0.06 eV
HOMO= -10.95 eV ++++ ++++
++++++++++
++++ ++++
++++++++++
-23.11 eV ++++++++++
}})
spin eig occ ---------------------------- restricted -23.11 2.00 restricted -19.07 2.00 restricted -13.68 2.00 restricted -13.68 2.00 restricted -11.63 2.00 restricted -10.95 2.00 restricted -10.95 2.00 restricted 0.06 0.00 restricted 0.57 0.00 restricted 0.78 0.00 restricted 0.78 0.00 restricted 1.63 0.00 restricted 1.63 0.00 restricted 2.28 0.00 restricted 2.54 0.00 restricted 2.54 0.00 restricted 3.33 0.00 restricted 3.69 0.00 restricted 4.01 0.00 restricted 4.02 0.00 restricted 4.17 0.00 restricted 5.75 0.00 restricted 5.76 0.00 restricted 6.50 0.00 restricted 6.51 0.00 restricted 7.54 0.00 restricted 8.46 0.00 restricted 8.67 0.00 restricted 11.74 0.00 restricted 12.42 0.00 restricted 12.42 0.00 restricted 12.77 0.00 restricted 12.77 0.00 restricted 15.38 0.00 restricted 15.68 0.00 restricted 15.68 0.00 restricted 16.03 0.00 restricted 16.46 0.00 restricted 16.46 0.00 restricted 16.98 0.00 restricted 16.99 0.00 restricted 17.08 0.00 restricted 19.80 0.00 restricted 20.74 0.00 restricted 22.79 0.00 restricted 22.79 0.00 restricted 24.08 0.00 restricted 26.05 0.00 restricted 28.40 0.00 restricted 28.41 0.00 restricted 30.60 0.00 restricted 32.02 0.00 restricted 32.28 0.00 restricted 32.28 0.00 restricted 32.57 0.00 restricted 32.57 0.00 restricted 33.64 0.00 restricted 33.64 0.00 restricted 36.79 0.00 restricted 37.23 0.00 restricted 38.80 0.00 restricted 38.80 0.00 restricted 39.98 0.00 restricted 39.98 0.00 restricted 40.90 0.00 restricted 40.90 0.00 restricted 41.05 0.00 restricted 41.85 0.00 restricted 43.91 0.00 restricted 43.91 0.00 restricted 44.01 0.00 restricted 45.64 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.01 1.00 18.00 50.00 18.00 1.00 18.00 100.00 18.00 1.00 18.00 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 = 47.531 kcal/mol ( 0.075746) vibrational contribution to enthalpy correction = 47.918 kcal/mol ( 0.076363) vibrational contribution to Entropy = 1.854 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 = 0.076363 kcal/mol ( 47.918 kcal/mol)
- model vibrational DOS enthalpy correction = 0.076355 kcal/mol ( 47.914 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.855 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.847 cal/mol-k)
- original gas Energy = -79.803360 (-50077.364 kcal/mol)
- original gas Enthalpy = -79.723222 (-50027.077 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -79.723222 (-50027.077 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -79.723230 (-50027.081 kcal/mol, delta= -0.004)
- original gas Entropy = 0.000092 ( 57.789 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000092 ( 57.791 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000092 ( 57.782 cal/mol-k,delta= -0.007)
- original gas Free Energy = -79.750680 (-50044.307 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -79.750680 (-50044.307 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -79.750684 (-50044.309 kcal/mol, delta= -0.002)
- original sol Free Energy = -79.749149 (-50043.346 kcal/mol)
- unadjusted DOS sol Free Energy = -79.749150 (-50043.347 kcal/mol)
- model DOS sol Free Energy = -79.749153 (-50043.349 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.076370 kcal/mol ( 47.923 kcal/mol)
- model vibrational DOS enthalpy correction = 0.076370 kcal/mol ( 47.923 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.892 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 1.892 cal/mol-k)
- original gas Energy = -79.803360 (-50077.364 kcal/mol)
- original gas Enthalpy = -79.723222 (-50027.077 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -79.723215 (-50027.072 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -79.723215 (-50027.072 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000092 ( 57.789 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000092 ( 57.828 cal/mol-k,delta= 0.039)
- model DOS gas Entropy = 0.000092 ( 57.828 cal/mol-k,delta= 0.039)
- original gas Free Energy = -79.750680 (-50044.307 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -79.750690 (-50044.313 kcal/mol, delta= -0.007)
- model DOS gas Free Energy = -79.750690 (-50044.313 kcal/mol, delta= -0.007)
- original sol Free Energy = -79.749149 (-50043.346 kcal/mol)
- unadjusted DOS sol Free Energy = -79.749160 (-50043.353 kcal/mol)
- model DOS sol Free Energy = -79.749160 (-50043.353 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.076393 kcal/mol ( 47.937 kcal/mol)
- model vibrational DOS enthalpy correction = 0.076394 kcal/mol ( 47.938 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 2.024 cal/mol-k)
- model vibrational DOS Entropy = 0.000003 ( 2.025 cal/mol-k)
- original gas Energy = -79.803360 (-50077.364 kcal/mol)
- original gas Enthalpy = -79.723222 (-50027.077 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -79.723192 (-50027.058 kcal/mol, delta= 0.019)
- model DOS gas Enthalpy = -79.723191 (-50027.057 kcal/mol, delta= 0.019)
- original gas Entropy = 0.000092 ( 57.789 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000092 ( 57.959 cal/mol-k,delta= 0.170)
- model DOS gas Entropy = 0.000092 ( 57.960 cal/mol-k,delta= 0.171)
- original gas Free Energy = -79.750680 (-50044.307 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -79.750730 (-50044.338 kcal/mol, delta= -0.032)
- model DOS gas Free Energy = -79.750730 (-50044.338 kcal/mol, delta= -0.032)
- original sol Free Energy = -79.749149 (-50043.346 kcal/mol)
- unadjusted DOS sol Free Energy = -79.749200 (-50043.378 kcal/mol)
- model DOS sol Free Energy = -79.749199 (-50043.378 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.005
2 -0.000 0.049
3 -0.000 0.016
4 -0.000 0.000
5 0.000 0.000
6 0.000 0.015
7 330.680 0.021
8 833.610 5.423
9 835.690 5.576
10 1022.110 0.000
11 1226.990 0.000
12 1228.930 0.000
13 1415.130 2.647
14 1430.860 0.001
15 1512.360 0.023
16 1514.170 1.160
17 1516.790 12.072
18 1517.620 13.982
19 3105.700 0.299
20 3109.710 59.894
21 3154.040 0.001
22 3154.890 0.109
23 3176.170 69.656
24 3179.030 69.049
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OTMSDBZUPAUEDD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21699 -288845.589 -288845.589 -288848.739 177.453 -288474.086 AB + C --> AC + B "CCCl + [H+] + 2 SHE --> CC + [Cl-]"
21696 -23898.451 -23895.002 -23896.421 -1.000 -23897.421 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
21695 -23898.451 -23895.002 -23896.421 -1.000 -23897.421 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
21694 -23898.451 -23895.002 -23896.421 -1.000 -23897.421 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
21693 -23898.451 -23895.002 -23896.421 -1.000 -23897.421 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
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}"
21061 18.874 18.310 17.938 -0.414 17.523 ABC + DE --> DBE + AC "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
21060 18.874 18.310 17.938 -0.414 17.523 ABC + DE --> DBE + AC "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
21020 -1.907 -1.752 -1.805 -1.342 -3.147 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
21019 -1.907 -1.752 -1.805 -1.342 -3.147 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
21018 -1.907 -1.752 -1.805 -1.342 -3.147 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
21017 -1.907 -1.752 -1.805 -1.342 -3.147 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
20966 3.563 3.611 3.788 0.023 3.811 ABC + DE --> DBE + AC "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
20965 3.563 3.611 3.788 0.023 3.811 ABC + DE --> DBE + AC "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
20934 -2.818 -2.745 -4.300 -4.339 -8.639 AB + CD --> AD + BC "CC + BrBr --> CBr + CBr"
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"
19943 -40.655 -39.919 -40.076 -1.913 -41.988 AB + CD --> AD + BC "CC xc{pbe} + OO xc{pbe} --> CO xc{pbe} + CO xc{pbe}"
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}"
19846 9.254 9.146 7.554 3.927 11.480 AB + CD --> AD + BC "CC + F --> CF + C"
19799 -46.729 -46.328 -46.357 -1.994 -48.351 AB + CD --> AD + BC "CC xc{m06-2x} + OO xc{m06-2x} --> CO xc{m06-2x} + CO xc{m06-2x}"
19792 90.440 82.423 70.793 -68.242 101.150 AB --> A + B "Ethane + SHE --> [CH3-] + [CH3]"
19545 44.262 37.274 28.438 -0.085 28.354 CABD --> AB + CD "CC xc{pbe0} --> C=C xc{pbe0} + [H][H] xc{pbe0}"
19544 40.699 32.270 23.429 -0.105 23.325 CABD --> AB + CD "CC xc{m06-2x} --> C=C xc{m06-2x} + [H][H] xc{m06-2x}"
19543 40.984 34.444 25.631 0.106 25.737 CABD --> AB + CD "CC xc{pbe} --> C=C xc{pbe} + [H][H] xc{pbe}"
19346 -1.274 -1.151 -1.189 -1.300 -2.489 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
19345 -1.274 -1.151 -1.189 -1.300 -2.489 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
19344 -1.274 -1.151 -1.189 -1.300 -2.489 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
19343 -1.274 -1.151 -1.189 -1.300 -2.489 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
18163 -50097.295 -50049.696 -50059.220 216.672 -49645.348 AB + C --> AC + B "CCCl + [H+] + 2 SHE --> CC + [Cl-]"
17409 9.254 9.146 7.554 3.967 11.520 AB + CD --> AD + BC "CC + F --> CF + C"
17331 -21.275 -21.476 -22.580 -3.058 -25.638 AB + CD --> AD + BC "CC theory{ccsd(t)} + ClCl theory{ccsd(t)} --> CCl theory{ccsd(t)} + CCl theory{ccsd(t)}"
16729 -24657.597 -24642.131 -24641.906 0.282 -24641.625 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
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}"
15105 -425.613 -420.925 -421.757 179.814 -44.743 AB + C --> AC + B "CCCl + [H+] + 2 SHE --> CC + [Cl-]"
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}"
7952 -58.859 -58.552 -57.764 -5.243 -63.007 AB + CD --> AD + BC "CC CC + OO OO --> CCO CCO + O O"
7951 -44.070 -43.294 -43.475 -2.185 -45.660 AB + CD --> AD + BC "CC + OO --> CO + CO"
7856 25.144 21.617 23.828 2.768 26.596 AB + CD --> AD + BC "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
7838 -778.956 -766.827 -752.192 516.480 -38.512 AB + C + D --> CABD "Ethene theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [H+] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} + 2 [SHE] theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)} --> Ethane theory{dft} xc{b3lyp} solvation_type{COSMO} basis{6-311++G(2d,2p)}"
7437 -1.290 -1.165 -1.198 -1.301 -2.499 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
7436 -1.290 -1.165 -1.198 -1.301 -2.499 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
7435 -1.290 -1.165 -1.198 -1.301 -2.499 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
7434 -1.290 -1.165 -1.198 -1.301 -2.499 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
7433 -2.538 -2.592 -2.678 -1.223 -3.900 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
7432 -2.538 -2.592 -2.678 -1.223 -3.900 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
7431 -2.538 -2.592 -2.678 -1.223 -3.900 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
7430 -2.538 -2.592 -2.678 -1.223 -3.900 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
7302 3.902 3.940 4.137 0.125 4.261 ABC + DE --> DBE + AC "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
7301 3.902 3.940 4.137 0.125 4.261 ABC + DE --> DBE + AC "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C 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}"
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}"
7281 16.437 15.987 15.721 -0.336 15.384 ABC + DE --> DBE + AC "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
7280 16.437 15.987 15.721 -0.336 15.384 ABC + DE --> DBE + AC "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
7275 -40.984 -34.444 -25.631 -0.106 -25.737 AB + CD --> CABD "Ethene xc{pbe} + hydrogen xc{pbe} --> CC 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}"
7273 -40.699 -32.270 -23.429 0.105 -23.325 AB + CD --> CABD "C=C xc{m06-2x} + [HH] xc{m06-2x} --> CC xc{m06-2x}"
7272 -40.654 -39.896 -39.991 -2.050 -42.042 AB + CD --> AD + BC "CC xc{pbe} + OO xc{pbe} --> CO xc{pbe} + CO xc{pbe}"
7271 2.974 2.717 2.836 0.083 2.919 ABC + DE --> DBE + AC "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
7270 2.974 2.717 2.836 0.083 2.919 ABC + DE --> DBE + AC "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
7251 19.060 18.437 17.849 -0.425 17.424 ABC + DE --> DBE + AC "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
7250 19.060 18.437 17.849 -0.425 17.424 ABC + DE --> DBE + AC "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
7045 -46.728 -46.329 -46.355 -2.093 -48.449 AB + CD --> AD + BC "CC xc{m06-2x} + OO xc{m06-2x} --> CO xc{m06-2x} + CO xc{m06-2x}"
7043 23.788 18.343 20.706 2.805 23.510 AB + CD --> AD + BC "CC xc{m06-2x} + O xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
7020 25.144 21.619 23.830 2.717 26.547 AB + CD --> AD + BC "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] 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}"
6196 16.436 15.974 15.707 -0.327 15.381 ABC + DE --> DBE + AC "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
6195 16.436 15.974 15.707 -0.327 15.381 ABC + DE --> DBE + AC "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
3285 -2.961 -3.721 -2.225 -0.973 -3.198 AB + CD --> AD + BC "C C + CCl CCl --> CC CC + Cl Cl"
3264 -59.947 -58.956 -58.441 -5.403 -63.844 AB + CD --> AD + BC "CC CC + OO OO --> CCO CCO + O O"
3263 16.731 16.178 15.806 -0.403 15.403 ABC + DE --> DBE + AC "C=C[CH2] theory{ccsd(t)} + CC theory{ccsd(t)} --> CC[CH2] theory{ccsd(t)} + C=C theory{ccsd(t)}"
3239 -2.540 -2.618 -2.706 -1.212 -3.918 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
3238 -2.540 -2.618 -2.706 -1.212 -3.918 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
3237 -2.540 -2.618 -2.706 -1.212 -3.918 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
3232 -2.031 -1.814 -1.866 -1.392 -3.258 AB + CD --> AD + BC "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
3231 -2.031 -1.814 -1.866 -1.392 -3.258 AB + CD --> AD + BC "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
3230 -2.031 -1.814 -1.866 -1.392 -3.258 AB + CD --> AD + BC "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
3226 -1.291 -1.173 -1.205 -1.281 -2.487 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
3225 -1.291 -1.173 -1.205 -1.281 -2.487 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
3224 -1.291 -1.173 -1.205 -1.281 -2.487 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
3197 -1.370 -1.153 -1.205 -1.392 -2.597 AB + CD --> AD + BC "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
3196 -1.370 -1.153 -1.205 -1.392 -2.597 AB + CD --> AD + BC "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
3195 -1.370 -1.153 -1.205 -1.392 -2.597 AB + CD --> AD + BC "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
3183 -2.807 -2.590 -2.642 -1.322 -3.964 AB + CD --> AD + BC "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
3182 -2.807 -2.590 -2.642 -1.322 -3.964 AB + CD --> AD + BC "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
3181 -2.807 -2.590 -2.642 -1.322 -3.964 AB + CD --> AD + BC "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
3180 -2.807 -2.590 -2.642 -1.322 -3.964 AB + CD --> AD + BC "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
3175 -1.907 -1.745 -1.794 -1.362 -3.157 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
3174 -1.907 -1.745 -1.794 -1.362 -3.157 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
3173 -1.907 -1.745 -1.794 -1.362 -3.157 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
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}"
2678 3.691 3.727 3.899 0.101 4.000 ABC + DE --> DBE + AC "CC=C xc{pbe0} + CC xc{pbe0} --> CCC xc{pbe0} + C=C xc{pbe0}"
2677 3.691 3.727 3.899 0.101 4.000 ABC + DE --> DBE + AC "CC=C xc{pbe0} + CC xc{pbe0} --> CCC xc{pbe0} + C=C xc{pbe0}"
2675 2.924 3.025 3.243 0.055 3.298 ABC + DE --> DBE + AC "CC=C theory{mp2} + CC theory{mp2} --> CCC theory{mp2} + C=C theory{mp2}"
2674 2.924 3.025 3.243 0.055 3.298 ABC + DE --> DBE + AC "CC=C theory{mp2} + CC theory{mp2} --> CCC theory{mp2} + C=C theory{mp2}"
2670 18.874 18.298 17.923 -0.394 17.528 ABC + DE --> DBE + AC "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
2668 19.059 18.429 17.842 -0.406 17.436 ABC + DE --> DBE + AC "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
2667 3.523 3.601 3.817 0.064 3.881 ABC + DE --> DBE + AC "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
2666 3.523 3.601 3.817 0.064 3.881 ABC + DE --> DBE + AC "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
2664 18.505 17.948 17.562 -0.376 17.186 ABC + DE --> DBE + AC "C=C[CH2] xc{pbe0} + CC xc{pbe0} --> CC[CH2] xc{pbe0} + C=C xc{pbe0}"
2663 16.436 16.042 15.826 -0.327 15.499 ABC + DE --> DBE + AC "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
2662 2.974 2.704 2.821 0.094 2.915 ABC + DE --> DBE + AC "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
2661 2.974 2.704 2.821 0.094 2.915 ABC + DE --> DBE + AC "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
2660 11.717 11.164 10.792 -0.403 10.389 ABC + DE --> DBE + AC "C=C[CH2] theory{mp2} + CC theory{mp2} --> CC[CH2] theory{mp2} + C=C theory{mp2}"
2659 3.901 3.932 4.129 0.144 4.273 ABC + DE --> DBE + AC "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
2658 3.901 3.932 4.129 0.144 4.273 ABC + DE --> DBE + AC "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
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}"
2643 -16.231 -9.586 -13.234 0.000 -13.234 AB + CD --> AD + BC "CCCC theory{pspw4} + [H][H] theory{pspw4} --> 2 ethane 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}"
2622 17.940 13.821 16.820 0.023 16.842 AB + CD --> AD + BC "CC + CC --> CCCC + [H][H]"
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}"
2608 19.094 15.430 18.213 0.157 18.370 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
2599 20.313 17.125 19.598 0.300 19.898 AB + CD --> AD + BC "C + C --> CC + [HH]"
2581 -19.568 -16.700 -17.982 -1.053 -19.035 AB + CD --> AD + BC "CCCl + [H][H] --> CC + Cl"
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}"
2406 23.786 18.317 20.678 2.815 23.492 AB + CD --> AD + BC "CC xc{m06-2x} + O xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
2360 19.568 16.700 17.982 1.053 19.035 AB + CD --> AD + BC "CC + Cl --> CCCl + [H][H]"
2357 25.607 19.357 21.527 0.000 21.527 AB + CD --> AD + BC "CC theory{pspw} + O theory{pspw} --> CCO theory{pspw} + [HH] theory{pspw}"
2228 25.144 21.610 23.823 2.737 26.559 AB + CD --> AD + BC "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
2129 -18.140 -14.843 -17.291 -0.103 -17.395 ABC + DE --> DBE + AC "CCSC + [HH] --> CS + CC"
2128 -18.140 -14.843 -17.291 -0.103 -17.395 ABC + DE --> DBE + AC "CCSC + [HH] --> CS + CC"
1988 -41.464 -40.961 -41.119 0.000 -41.119 AB + CD --> AD + BC "CC theory{pspw4} + OO theory{pspw4} --> CO theory{pspw4} + CO theory{pspw4}"
1960 38.486 31.478 22.661 0.045 22.706 CABD --> AB + CD "CC --> C=C + [HH]"
1808 25.980 22.147 24.365 2.677 27.043 AB + CD --> AD + BC "CC + O --> CCO + [HH]"
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}"
1718 2.561 2.662 2.880 0.055 2.935 ABC + DE --> DBE + AC "CC=C theory{ccsd(t)} + CC theory{ccsd(t)} --> CCC theory{ccsd(t)} + C=C theory{ccsd(t)}"
1717 2.561 2.662 2.880 0.055 2.935 ABC + DE --> DBE + AC "CC=C theory{ccsd(t)} + CC theory{ccsd(t)} --> CCC theory{ccsd(t)} + C=C theory{ccsd(t)}"
1660 -42.621 -29.093 -20.019 0.000 -20.019 AB + CD --> CABD "C=C theory{pspw} xc{pbe0} + [HH] theory{pspw} xc{pbe0} --> CC theory{pspw} xc{pbe0}"
1659 -44.262 -37.270 -28.439 0.094 -28.344 AB + CD --> CABD "C=C xc{pbe0} + [HH] xc{pbe0} --> CC xc{pbe0}"
1658 -42.637 -29.110 -20.036 0.000 -20.036 AB + CD --> CABD "C=C theory{pspw4} xc{pbe0} + [HH] theory{pspw4} xc{pbe0} --> CC theory{pspw4} xc{pbe0}"
1657 -40.698 -32.257 -23.416 0.095 -23.321 AB + CD --> CABD "C=C xc{m06-2x} + [HH] xc{m06-2x} --> CC xc{m06-2x}"
1652 -39.417 -29.306 -20.229 0.000 -20.229 AB + CD --> CABD "C=C theory{pspw4} + [HH] theory{pspw4} --> CC theory{pspw4}"
1622 -46.730 -46.355 -46.383 -2.083 -48.466 AB + CD --> AD + BC "CC xc{m06-2x} + OO xc{m06-2x} --> CO xc{m06-2x} + CO xc{m06-2x}"
1621 -40.655 -39.905 -39.999 -2.031 -42.030 AB + CD --> AD + BC "CC xc{pbe} + OO xc{pbe} --> CO xc{pbe} + CO xc{pbe}"
1555 19.568 16.700 17.982 1.053 19.035 AB + CD --> AD + BC "CC + Cl --> CCCl + [H][H]"
1550 19.094 15.430 18.213 0.157 18.370 AB + CD --> AD + BC "C + CC --> CCC + [H][H]"
1509 23.786 18.317 20.678 2.815 23.492 AB + CD --> AD + BC "CC xc{m06-2x} + O xc{m06-2x} --> CCO xc{m06-2x} + [HH] xc{m06-2x}"
1508 25.980 22.147 24.365 2.677 27.043 AB + CD --> AD + BC "CC xc{b3lyp} + O xc{b3lyp} --> CCO xc{b3lyp} + [HH] xc{b3lyp}"
1507 25.144 21.610 23.823 2.737 26.559 AB + CD --> AD + BC "CC xc{pbe} + O xc{pbe} --> CCO xc{pbe} + [HH] xc{pbe}"
1506 25.607 19.357 21.527 0.000 21.527 AB + CD --> AD + BC "CC theory{pspw} + O theory{pspw} --> CCO theory{pspw} + [HH] theory{pspw}"
1491 298.671 294.725 293.365 -164.304 129.061 AB + C --> AC + B "CC + O=O --> C[CH2] ^{-1} + O[O] ^{1}"
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)}"
1300 -2.818 -2.749 -4.303 -4.459 -8.762 AB + CD --> AD + BC "CC + BrBr --> CBr + CBr"
1299 -19.854 -20.055 -21.159 -3.041 -24.200 AB + CD --> AD + BC "CC + ClCl --> CCl + CCl"
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"
1295 -45.158 -43.698 -44.152 -2.345 -46.497 AB + CD --> AD + BC "CC + OO --> CO + CO"
1215 90.440 82.422 70.792 -73.462 95.929 AB --> A + B "Ethane + SHE --> [CH3-] + [CH3]"
1129 23.531 21.181 19.481 -7.064 12.417 AB + C --> AC + B "CC theory{ccsd(t)} + [O][O] theory{ccsd(t)} --> C[CH2] theory{ccsd(t)} + O[O] theory{ccsd(t)}"
1128 54.372 52.005 50.305 -8.305 42.001 AB + C --> AC + B "CC theory{ccsd(t)} + [O][O] mult{3} theory{ccsd(t)} --> C[CH2] theory{ccsd(t)} + O[O] theory{ccsd(t)}"
1127 11.848 9.692 8.332 0.000 8.332 AB + C --> AC + B "CC theory{pspw4} + [O][O] theory{pspw4} --> C[CH2] theory{pspw4} + O[O] theory{pspw4}"
1126 13.277 10.927 9.227 -7.064 2.162 AB + C --> AC + B "CC + [O][O] --> C[CH2] + O[O]"
1125 51.959 49.769 48.407 0.000 48.407 AB + C --> AC + B "CC theory{pspw4} + [O][O] mult{3} theory{pspw4} --> C[CH2] theory{pspw4} + O[O] theory{pspw4}"
1124 51.879 49.512 47.813 -8.305 39.508 AB + C --> AC + B "CC + [O][O] mult{3} --> C[CH2] + 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}"
1009 17.940 13.821 16.820 0.023 16.842 AB + CD --> AD + BC "CC + CC --> CCCC + [H][H]"
1003 20.313 17.125 19.598 0.300 19.898 AB + CD --> AD + BC "2 methane --> ethane + hydrogen gas"
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}"
732 -59.947 -58.964 -58.456 -5.403 -63.859 AB + CD --> AD + BC "CC xyzdata{C -5.41007 -1.77661 1.79811 | H -4.82980 -0.92011 2.14620 | H -6.05526 -2.11105 2.61844 | C -6.24089 -1.40258 0.59068 | H -4.71908 -2.58565 1.55422 | H -6.82426 -2.25765 0.24490 | H -5.59547 -1.07190 -0.23093 | H -6.92840 -0.59069 0.83322} + OO xyzdata{O -4.34341 3.00940 -1.20383 | O -5.34371 2.57153 -2.16833 | H -3.82766 2.17698 -1.18816 | H -6.12636 2.89483 -1.67655} --> CCO xyzdata{C 5.28753 -3.06722 3.56457 | C 5.07111 -1.97852 2.53157 | O 3.81604 -1.35561 2.76763 | H 5.27896 -2.64294 4.57668 | H 4.48291 -3.80402 3.52425 | H 6.24092 -3.57463 3.40476 | H 5.85910 -1.22658 2.59585 | H 5.06696 -2.40592 1.52131 | H 3.72958 -0.63680 2.11204} + O xyzdata{O 4.76593 3.02055 0.45784 | H 3.96435 3.46388 0.13313 | H 5.47545 3.65257 0.25219}"
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}"
714 -39.411 -29.302 -20.217 0.000 -20.217 AB + CD --> CABD "Ethene theory{pspw4} + hydrogen theory{pspw4} --> CC theory{pspw4}"
713 -40.983 -34.435 -25.623 -0.126 -25.749 AB + CD --> CABD "Ethene xc{pbe} + hydrogen xc{pbe} --> CC xc{pbe}"
712 -39.415 -29.313 -20.236 0.000 -20.236 AB + CD --> CABD "Ethene theory{pspw} + hydrogen theory{pspw} --> CC theory{pspw}"
711 -38.637 -31.633 -22.819 -0.036 -22.855 AB + CD --> CABD "Ethene theory{ccsd(t)} + hydrogen theory{ccsd(t)} --> CC theory{ccsd(t)}"
710 -38.486 -31.478 -22.661 -0.045 -22.706 AB + CD --> CABD "ethene + hydrogen --> CC"
675 -2.540 -2.618 -2.706 -1.212 -3.918 AB + CD --> AD + BC "CC(Cl)=CCl xc{m06-2x} + CC xc{m06-2x} --> CC(=C)Cl xc{m06-2x} + CCCl xc{m06-2x}"
674 -1.291 -1.173 -1.205 -1.281 -2.487 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe} + CC xc{pbe} --> CC(=C)Cl xc{pbe} + CCCl xc{pbe}"
673 -2.031 -1.814 -1.866 -1.392 -3.258 AB + CD --> AD + BC "CC(Cl)=CCl theory{ccsd(t)} + CC theory{ccsd(t)} --> CC(=C)Cl theory{ccsd(t)} + CCCl theory{ccsd(t)}"
672 -1.370 -1.153 -1.205 -1.392 -2.597 AB + CD --> AD + BC "CC(Cl)=CCl theory{mp2} + CC theory{mp2} --> CC(=C)Cl theory{mp2} + CCCl theory{mp2}"
669 11.717 11.164 10.792 -0.403 10.389 ABC + DE --> DBE + AC "C=C[CH2] theory{mp2} + CC theory{mp2} --> CC[CH2] theory{mp2} + C=C theory{mp2}"
667 16.731 16.178 15.806 -0.403 15.403 ABC + DE --> DBE + AC "C=C[CH2] theory{ccsd(t)} + CC theory{ccsd(t)} --> CC[CH2] theory{ccsd(t)} + C=C theory{ccsd(t)}"
666 2.561 2.662 2.880 0.055 2.935 ABC + DE --> DBE + AC "CC=C theory{ccsd(t)} + CC theory{ccsd(t)} --> CCC theory{ccsd(t)} + C=C theory{ccsd(t)}"
664 2.924 3.025 3.243 0.055 3.298 ABC + DE --> DBE + AC "CC=C theory{mp2} + CC theory{mp2} --> CCC theory{mp2} + C=C theory{mp2}"
661 -1.907 -1.745 -1.794 -1.362 -3.157 AB + CD --> AD + BC "CC(Cl)=CCl xc{pbe0} + CC xc{pbe0} --> CC(=C)Cl xc{pbe0} + CCCl xc{pbe0}"
657 16.436 16.042 15.826 -0.327 15.499 ABC + DE --> DBE + AC "C=C[CH2] xc{m06-2x} + CC xc{m06-2x} --> CC[CH2] xc{m06-2x} + C=C xc{m06-2x}"
656 19.059 18.429 17.842 -0.406 17.436 ABC + DE --> DBE + AC "C=C[CH2] xc{pbe} + CC xc{pbe} --> CC[CH2] xc{pbe} + C=C xc{pbe}"
655 18.505 17.948 17.562 -0.376 17.186 ABC + DE --> DBE + AC "C=C[CH2] xc{pbe0} + CC xc{pbe0} --> CC[CH2] xc{pbe0} + C=C xc{pbe0}"
654 18.874 18.298 17.923 -0.394 17.528 ABC + DE --> DBE + AC "C=C[CH2] xc{b3lyp} + CC xc{b3lyp} --> CC[CH2] xc{b3lyp} + C=C xc{b3lyp}"
653 2.974 2.704 2.821 0.094 2.915 ABC + DE --> DBE + AC "CC=C xc{m06-2x} + CC xc{m06-2x} --> CCC xc{m06-2x} + C=C xc{m06-2x}"
652 3.901 3.932 4.129 0.144 4.273 ABC + DE --> DBE + AC "CC=C xc{pbe} + CC xc{pbe} --> CCC xc{pbe} + C=C xc{pbe}"
651 3.691 3.727 3.899 0.101 4.000 ABC + DE --> DBE + AC "CC=C xc{pbe0} + CC xc{pbe0} --> CCC xc{pbe0} + C=C xc{pbe0}"
650 3.523 3.601 3.817 0.064 3.881 ABC + DE --> DBE + AC "CC=C xc{b3lyp} + CC xc{b3lyp} --> CCC xc{b3lyp} + C=C xc{b3lyp}"
645 -2.807 -2.590 -2.642 -1.392 -4.034 AB + CD --> AD + BC "CC(Cl)=CCl xc{b3lyp} + CC xc{b3lyp} --> CC(=C)Cl xc{b3lyp} + CCCl xc{b3lyp}"
528 -16.220 -9.577 -13.210 0.000 -13.210 AB + CD --> AD + BC "CCCC theory{pspw4} + [H][H] theory{pspw4} --> 2 ethane theory{pspw4}"
527 -17.940 -13.821 -16.820 -0.023 -16.842 AB + CD --> AD + BC "CCCC + [H][H] --> 2 ethane"
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"
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)}"
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}"
90 19.568 16.701 17.983 0.984 18.966 ABC + DE --> DBE + AC "CC + Cl --> CCCl + [H][H]"
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}"
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.