3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = CC[CH2] theory{mp2} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} mult{2} are: 44558
Use id=% instead of esmiles to print other entries.
mformula = C3H7
iupac = propane doublet radical
PubChem = 6334
PubChem LCSS = 6334
cas = 74-98-6
kegg = C20783 D05625
synonyms = PROPANE; n-Propane; propan; Dimethylmethane; Propyl hydride; Propyldihydride; 74-98-6; Propane liquefied; Hydrocarbon Propellant A-108; Alkanes, C18-70; Petroleum gas, liquefied; HC 290; UNII-T75W9911L6; HSDB 1672; A-108; R 290; EINECS 200-827-9; UN1978; CH3-CH2-CH3; CHEBI:32879; ATUOYWHBWRKTHZ-UHFFFAOYSA-N; E944; Propane, propylene mix; C18-70 Isoparaffin; Hydrocarbons, C6-30; Hydrocarbons, C10-linear; (C18-C70) Paraffins; Splitter butane; 1-methylethyl; C3 hydrocarbons; Hydrocarbons, C2-4, C3-rich; Propylidyneradical; n-Propane-; EINECS 270-689-2; EINECS 272-913-4; EINECS 274-000-6; EINECS 275-017-1; Propane (NF); Propane, propylene after caustic wash; Propane, 98%; Freon 290; Hydrocarbons, C6-3O; Praseodymium doped ceria; TRIMETHYLENE GROUP; AC1L1MAR; AC1O5ENX; Propane, 99.97%; Propane, propene fraction; Aliph. hydrocarbons, C3; Polymeric sialosie, P0.1; Propane or propane mixtures; AC1Q2RL3; FCC Propane-propylene stream; AC1O5E92; CHEMBL135416; QSPL 135; Propane, tank for propane torch; DTXSID5026386; CTK2H8154; Hydrocarbons, C3 and C3-unsatd.; EINECS 271-259-7; EINECS 271-735-4; CF0048; AKOS009159189; Mixed (C1-C3) gases from debutanizer; T75W9911L6; UN 1978; Propane, 99.95%, Messer(R) CANGas; 68476-49-3; 68920-07-0; 69430-33-7; 70913-86-9; OR034681; OR079730; OR079759; OR239749; OR260437; OR327493; OR328991; LS-119616; 427-EP2270895A2; 427-EP2275417A2; 427-EP2277861A1; 427-EP2278637A1; 427-EP2281812A1; 427-EP2281819A1; 427-EP2281821A1; 427-EP2284162A2; 427-EP2284163A2; 427-EP2292630A1; 427-EP2295438A1; 427-EP2295503A1; 427-EP2301918A1; 427-EP2305243A1; 427-EP2305683A1; 427-EP2305687A1; 427-EP2311806A2; 427-EP2311839A1; 427-EP2314589A1; 427-EP2316470A2; 427-EP2316837A1; 427-EP2377845A1; 427-EP2380568A1; 427-EP2380661A2; FT-0609754; FT-0618636; FT-0660442; InChI=1/C3H8/c1-3-2/h3H2,1-2H; C20783; D05625; 28680-EP2279741A2; 28680-EP2308843A1; 28680-EP2314579A1; 29038-EP2305644A1; 29038-EP2311842A2; 78036-EP2272846A1; 78036-EP2277868A1; 78036-EP2277869A1; 78036-EP2277870A1; 78036-EP2292608A1; 78036-EP2298076A1; 78036-EP2298077A1; 78036-EP2301353A1; 78036-EP2305031A1; 78036-EP2305034A1; 78036-EP2305035A1; 78036-EP2308866A1; I14-5955; I14-9542; Propane-propylene from catalytic cracking (petroleum); Propane or propane mixtures [UN1978] [Flammable gas]; Propane or propane mixtures [UN1978] [Flammable gas]; 1DDB43B7-5E0D-48E4-8F15-3D3D5116098A; [1 1'-BICYCLOHEXYL]-4-CARBOXALDEHYDE 4'-PROPYL- (TRANS TRANS)-; 130071-47-5; 68476-51-7; 91052-96-9
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 = 44558
NWOutput = Link to NWChem Output (download)
Datafiles:
image_resset: api/image_reset/44558
Calculation performed by Eric Bylaska - we20961.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 31.600000 seconds (0 days 0 hours 0 minutes 31 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44558
iupac = propane doublet radical
mformula = C3H7
inchi = InChI=1S/C3H7/c1-3-2/h1,3H2,2H3
inchikey = OCBFFGCSTGGPSQ-UHFFFAOYSA-N
esmiles = CC[CH2] theory{mp2} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} mult{2}
calculation_type = ovc
theory = mp2
xc = unknown
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -118.133331 Hartrees
enthalpy correct.= 0.094092 Hartrees
entropy = 65.436 cal/mol-K
solvation energy = 0.541 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.911 kcal/mol
Honig cavity dispersion = 5.253 kcal/mol
ASA solvent accesible surface area = 210.128 Angstrom2
ASA solvent accesible volume = 187.420 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 10
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.53324
2 Stretch C1 H6 1.09032
3 Stretch C1 H7 1.09036
4 Stretch C1 H8 1.09128
5 Stretch C2 C3 1.48632
6 Stretch C2 H9 1.09369
7 Stretch C2 H10 1.10157
8 Stretch C3 H4 1.08164
9 Stretch C3 H5 1.07998
10 Bend C2 C1 H6 111.15996
11 Bend C2 C1 H7 111.02931
12 Bend C2 C1 H8 110.89662
13 Bend H6 C1 H7 108.07244
14 Bend H6 C1 H8 107.80653
15 Bend H7 C1 H8 107.72979
16 Bend C1 C2 C3 113.77780
17 Bend C1 C2 H9 109.97762
18 Bend C1 C2 H10 108.32805
19 Bend C3 C2 H9 109.81885
20 Bend C3 C2 H10 109.64639
21 Bend H9 C2 H10 104.90410
22 Bend C2 C3 H4 120.59780
23 Bend C2 C3 H5 121.27082
24 Bend H4 C3 H5 117.70600
25 Dihedral C1 C2 C3 H4 33.62848
26 Dihedral C1 C2 C3 H5 -154.02868
27 Dihedral C3 C2 C1 H6 -178.90183
28 Dihedral C3 C2 C1 H7 60.75397
29 Dihedral C3 C2 C1 H8 -58.98241
30 Dihedral H4 C3 C2 H9 157.38298
31 Dihedral H4 C3 C2 H10 -87.84845
32 Dihedral H5 C3 C2 H9 -30.27419
33 Dihedral H5 C3 C2 H10 84.49439
34 Dihedral H6 C1 C2 H9 57.42980
35 Dihedral H6 C1 C2 H10 -56.69448
36 Dihedral H7 C1 C2 H9 -62.91440
37 Dihedral H7 C1 C2 H10 -177.03868
38 Dihedral H8 C1 C2 H9 177.34923
39 Dihedral H8 C1 C2 H10 63.22494
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 44558
iupac = propane doublet radical
mformula = C3H7
InChI = InChI=1S/C3H7/c1-3-2/h1,3H2,2H3
smiles = CC[CH2]
esmiles = CC[CH2] theory{mp2} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} mult{2}
theory = mp2
xc = unknown
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 14.65 eV ---------- 14.76 eV
---- ---- ---- ----
---------- ----------
---------- ----------
---------- ---- ----
--- -- --- ---- ----
---------- ----------
---------- ---- ----
--- -- --- -- -- -- -
- - - - -- -- -- -- -
--- -- --- ---- ----
----------
--- -- --- --- -- ---
-- -- -- -LUMO= 1.19 eV -- -- -- -LUMO= 1.19 eV
HOMO= -9.42 eV++++++++++
++++++++++ HOMO= -13.04 eV++++ ++++
++++ ++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-28.37 eV++++++++++
-28.90 eV++++++++++
spin eig occ ---------------------------- alpha -28.90 1.00 alpha -25.27 1.00 alpha -21.81 1.00 alpha -17.03 1.00 alpha -16.49 1.00 alpha -15.36 1.00 alpha -13.87 1.00 alpha -13.57 1.00 alpha -13.16 1.00 alpha -9.42 1.00 alpha 1.19 0.00 alpha 1.56 0.00 alpha 1.63 0.00 alpha 1.78 0.00 alpha 2.30 0.00 alpha 2.45 0.00 alpha 2.60 0.00 alpha 3.81 0.00 alpha 3.92 0.00 alpha 4.33 0.00 alpha 4.70 0.00 alpha 5.02 0.00 alpha 5.06 0.00 alpha 5.23 0.00 alpha 5.36 0.00 alpha 5.60 0.00 alpha 5.83 0.00 alpha 6.17 0.00 alpha 6.48 0.00 alpha 7.50 0.00 alpha 8.11 0.00 alpha 8.51 0.00 alpha 8.76 0.00 alpha 9.79 0.00 alpha 10.26 0.00 alpha 11.05 0.00 alpha 11.86 0.00 alpha 12.23 0.00 alpha 14.65 0.00 beta -28.37 1.00 beta -24.21 1.00 beta -20.94 1.00 beta -16.76 1.00 beta -16.12 1.00 beta -15.12 1.00 beta -13.49 1.00 beta -13.29 1.00 beta -13.04 1.00 beta 1.19 0.00 beta 1.56 0.00 beta 1.64 0.00 beta 1.74 0.00 beta 2.30 0.00 beta 2.45 0.00 beta 2.56 0.00 beta 2.74 0.00 beta 3.84 0.00 beta 4.30 0.00 beta 4.69 0.00 beta 4.91 0.00 beta 5.09 0.00 beta 5.16 0.00 beta 5.43 0.00 beta 5.62 0.00 beta 5.68 0.00 beta 6.23 0.00 beta 6.33 0.00 beta 6.57 0.00 beta 7.92 0.00 beta 8.17 0.00 beta 8.54 0.00 beta 8.98 0.00 beta 9.82 0.00 beta 10.43 0.00 beta 11.13 0.00 beta 11.96 0.00 beta 12.44 0.00 beta 14.76 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 30 Total number of negative frequencies = 0 Number of lowest frequencies = 3 (frequency threshold = 500 ) Exact dos norm = 24.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 24.00 3.00 24.00 50.00 24.00 3.00 24.00 100.00 23.99 2.99 24.00 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 = 55.546 kcal/mol ( 0.088518) vibrational contribution to enthalpy correction = 56.675 kcal/mol ( 0.090317) vibrational contribution to Entropy = 5.795 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 = 0.090318 kcal/mol ( 56.675 kcal/mol)
- model vibrational DOS enthalpy correction = 0.090320 kcal/mol ( 56.677 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.800 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.803 cal/mol-k)
- original gas Energy = -118.133331 (-74129.784 kcal/mol)
- original gas Enthalpy = -118.039239 (-74070.740 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -118.039238 (-74070.740 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -118.039236 (-74070.738 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000104 ( 65.436 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000104 ( 65.441 cal/mol-k,delta= 0.005)
- model DOS gas Entropy = 0.000104 ( 65.444 cal/mol-k,delta= 0.008)
- original gas Free Energy = -118.070330 (-74090.250 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -118.070331 (-74090.251 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -118.070331 (-74090.250 kcal/mol, delta= -0.001)
- original sol Free Energy = -118.069468 (-74089.709 kcal/mol)
- unadjusted DOS sol Free Energy = -118.069470 (-74089.710 kcal/mol)
- model DOS sol Free Energy = -118.069469 (-74089.710 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.090336 kcal/mol ( 56.687 kcal/mol)
- model vibrational DOS enthalpy correction = 0.090336 kcal/mol ( 56.687 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.930 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.930 cal/mol-k)
- original gas Energy = -118.133331 (-74129.784 kcal/mol)
- original gas Enthalpy = -118.039239 (-74070.740 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -118.039220 (-74070.728 kcal/mol, delta= 0.012)
- model DOS gas Enthalpy = -118.039220 (-74070.728 kcal/mol, delta= 0.012)
- original gas Entropy = 0.000104 ( 65.436 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000104 ( 65.571 cal/mol-k,delta= 0.135)
- model DOS gas Entropy = 0.000104 ( 65.571 cal/mol-k,delta= 0.135)
- original gas Free Energy = -118.070330 (-74090.250 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -118.070375 (-74090.278 kcal/mol, delta= -0.028)
- model DOS gas Free Energy = -118.070375 (-74090.278 kcal/mol, delta= -0.028)
- original sol Free Energy = -118.069468 (-74089.709 kcal/mol)
- unadjusted DOS sol Free Energy = -118.069513 (-74089.738 kcal/mol)
- model DOS sol Free Energy = -118.069513 (-74089.738 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.090385 kcal/mol ( 56.718 kcal/mol)
- model vibrational DOS enthalpy correction = 0.090397 kcal/mol ( 56.725 kcal/mol)
- vibrational DOS Entropy = 0.000010 ( 6.399 cal/mol-k)
- model vibrational DOS Entropy = 0.000010 ( 6.417 cal/mol-k)
- original gas Energy = -118.133331 (-74129.784 kcal/mol)
- original gas Enthalpy = -118.039239 (-74070.740 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -118.039171 (-74070.698 kcal/mol, delta= 0.043)
- model DOS gas Enthalpy = -118.039159 (-74070.690 kcal/mol, delta= 0.050)
- original gas Entropy = 0.000104 ( 65.436 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000105 ( 66.040 cal/mol-k,delta= 0.604)
- model DOS gas Entropy = 0.000105 ( 66.058 cal/mol-k,delta= 0.622)
- original gas Free Energy = -118.070330 (-74090.250 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -118.070549 (-74090.387 kcal/mol, delta= -0.138)
- model DOS gas Free Energy = -118.070545 (-74090.385 kcal/mol, delta= -0.135)
- original sol Free Energy = -118.069468 (-74089.709 kcal/mol)
- unadjusted DOS sol Free Energy = -118.069687 (-74089.847 kcal/mol)
- model DOS sol Free Energy = -118.069684 (-74089.845 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.067
2 0.000 0.107
3 0.000 0.039
4 0.000 0.086
5 0.000 0.006
6 0.000 0.027
7 251.620 0.081
8 260.830 0.183
9 379.800 2.123
10 539.810 59.803
11 762.790 1.758
12 883.800 0.163
13 927.410 1.743
14 1060.690 1.320
15 1079.510 0.190
16 1181.360 0.454
17 1276.580 0.196
18 1367.340 1.895
19 1413.980 2.082
20 1472.160 1.502
21 1475.460 3.174
22 1503.510 7.323
23 1509.960 5.065
24 2923.630 37.494
25 3022.660 20.105
26 3034.310 31.222
27 3087.020 45.674
28 3091.960 35.982
29 3136.090 19.070
30 3231.270 21.067
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OCBFFGCSTGGPSQ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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}"
7953 34.647 29.256 26.796 -4.350 22.446 AB + C --> AC + B "[Be+] + propane --> [BeH+] + CC[CH2]"
7849 -248.129 -247.370 -246.526 89.939 -57.987 AB + C --> AC + B "[CH2]CC xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
7745 -246.975 -246.194 -245.583 89.638 -57.345 AB + C --> AC + B "[CH2]CC xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
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}"
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}"
7230 -28.532 -24.918 -13.315 0.300 -13.015 A + B --> AB "[CH3] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} + C=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} --> C(C)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)}"
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}"
5791 3.680 0.551 -8.063 -79.194 11.343 AB --> A + B "CCCCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
5790 3.680 0.551 -8.063 -79.194 11.343 AB --> A + B "CCCCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
5709 -420.817 -413.179 -405.521 258.200 -48.721 A + B --> AB "[CH2]CC xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x}"
5702 -249.791 -248.981 -248.506 89.368 -60.538 AB + C --> AC + B "[CH2]CC xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
5680 -28.533 -24.931 -13.330 0.300 -13.029 A + B --> AB "[CH3] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} + C=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} --> C(C)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)}"
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)}"
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}"
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}"
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}"
1949 -248.357 -247.501 -246.911 89.628 -58.683 AB + C --> AC + B "[CH2]CC mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCC theory{ccsd(t)} + water theory{ccsd(t)}"
1908 -420.398 -412.741 -404.968 258.200 -48.168 A + B --> AB "[CH2]CC mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCC theory{ccsd(t)}"
1907 6.969 3.933 -4.576 -78.425 15.599 AB --> A + B "CCCCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CC mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1906 6.969 3.933 -4.576 -78.425 15.599 AB --> A + B "CCCCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CC mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1809 3.900 0.942 -7.768 -78.355 12.477 AB --> A + B "CCCCl xc{pbe} + [SHE] xc{pbe} --> [CH2]CC xc{pbe} + [Cl-] xc{pbe}"
1745 -249.790 -249.062 -248.639 89.369 -60.670 AB + C --> AC + B "[CH2]CC xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
1731 -251.015 -250.159 -249.567 89.578 -61.390 AB + C --> AC + B "[CH2]CC xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCC xc{b3lyp} + water xc{b3lyp}"
1728 -246.975 -246.205 -245.594 89.679 -57.315 AB + C --> AC + B "[CH2]CC xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
1726 -248.129 -247.375 -246.531 89.989 -57.941 AB + C --> AC + B "[CH2]CC xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
1679 3.680 0.619 -7.944 -79.194 11.462 AB --> A + B "CCCCl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
1675 -3.875 -6.908 -15.424 -78.425 4.751 AB --> A + B "CCCCl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]CC xc{b3lyp} + [Cl-] xc{b3lyp}"
1670 3.107 0.048 -8.513 -79.143 10.944 AB --> A + B "CCCCl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]CC xc{pbe0} + [Cl-] xc{pbe0}"
1111 -28.532 -24.862 -13.211 0.300 -12.911 A + B --> AB "[CH3] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} + C=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} --> C(C)[CH2] theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)}"
933 -420.816 -413.248 -405.642 258.201 -48.841 A + B --> AB "[CH2]CC xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCC xc{m06-2x}"
932 -418.739 -411.263 -403.228 258.251 -46.378 A + B --> AB "[CH2]CC xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CCC xc{pbe}"
931 -419.562 -411.878 -404.078 258.200 -47.278 A + B --> AB "[CH2]CC xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CCC xc{pbe0}"
930 -421.771 -414.114 -406.339 258.200 -49.539 A + B --> AB "[CH2]CC xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCC xc{b3lyp}"
900 -249.789 -249.060 -248.637 89.390 -60.647 AB + C --> AC + B "[CH2]CC xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCC xc{m06-2x} + water xc{m06-2x}"
899 -248.129 -247.375 -246.531 89.989 -57.941 AB + C --> AC + B "[CH2]CC xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CCC xc{pbe} + water xc{pbe}"
898 -246.975 -246.205 -245.594 89.679 -57.315 AB + C --> AC + B "[CH2]CC xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CCC xc{pbe0} + water xc{pbe0}"
897 -251.015 -250.159 -249.567 89.578 -61.390 AB + C --> AC + B "[CH2]CC xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCC xc{b3lyp} + water xc{b3lyp}"
896 3.680 0.619 -7.944 -79.194 11.462 AB --> A + B "CCCCl xc{m06-2x} + [ SHE] xc{m06-2x} --> [CH2]CC xc{m06-2x} + [Cl-] xc{m06-2x}"
895 3.900 0.942 -7.768 -78.355 12.477 AB --> A + B "CCCCl xc{pbe} + [ SHE] xc{pbe} --> [CH2]CC xc{pbe} + [Cl-] xc{pbe}"
894 3.107 0.048 -8.513 -79.143 10.944 AB --> A + B "CCCCl xc{pbe0} + [ SHE] xc{pbe0} --> [CH2]CC xc{pbe0} + [Cl-] xc{pbe0}"
893 -3.875 -6.908 -15.424 -78.425 4.751 AB --> A + B "CCCCl xc{b3lyp} + [ SHE] xc{b3lyp} --> [CH2]CC xc{b3lyp} + [Cl-] xc{b3lyp}"
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)}"
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}"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.