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The id(s) for emsiles = C[C]=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 47544
Use id=% instead of esmiles to print other entries.
mformula = C3H5
iupac = prop-1-ene doublet radical
PubChem = 8252
PubChem LCSS = 8252
cas = 115-07-1
kegg = C11505
synonyms = PROPYLENE; Propene; 1-Propene; Methylethylene; Methylethene; 1-Propylene; prop-1-ene; 115-07-1; Propene, pure; NCI-C50077; UNII-AUG1H506LY; CCRIS 1356; HSDB 175; EINECS 204-062-1; R 1270; UN1077; CH3CH=CH2; AUG1H506LY; CH2=CH-CH3; n-propylene; 1-methylethylene; 2-methylethylene; CHEBI:16052; QQONPFPTGQHPMA-UHFFFAOYSA-N; 2,2-propylene; propan-1,2-diyl; Polipropene 25; 25085-53-4; EINECS 292-050-7; propane-1,2-diyl; Propene, ammoxidized, by-products from; Polypropylene, isotatic; 1-Propene, homopolymer; Propylene, >=99%; ACMC-1BBRS; AC1L1QLA; AC1Q2CAM; propylene, various grades; 90530-12-4; CHEMBL117213; DTXSID5021205; CTK0H6486; 1-Propene, homopolymer, isotactic; c0067; LS-571; AKOS009156831; RL00588; UN 1077; Propylene, 99.5%, Messer(R) CANGas; TC-165351; InChI=1/C3H6/c1-3-2/h3H,1H2,2H; Propylene see also Petroleum gases, liquefied; 8241-EP2316824A1; C11505; R-1270; 10949-EP2269610A2; 10949-EP2270010A1; 10949-EP2270113A1; 10949-EP2272822A1; 10949-EP2272935A1; 10949-EP2272972A1; 10949-EP2272973A1; 10949-EP2275413A1; 10949-EP2275417A2; 10949-EP2275420A1; 10949-EP2277848A1; 10949-EP2277867A2; 10949-EP2277872A1; 10949-EP2277945A1; 10949-EP2280003A2; 10949-EP2281823A2; 10949-EP2284162A2; 10949-EP2284163A2; 10949-EP2286812A1; 10949-EP2287156A1; 10949-EP2289510A1; 10949-EP2289868A1; 10949-EP2289876A1; 10949-EP2289890A1; 10949-EP2292589A1; 10949-EP2292593A2; 10949-EP2292597A1; 10949-EP2292604A2; 10949-EP2295399A2; 10949-EP2295407A1; 10949-EP2295414A1; 10949-EP2298736A1; 10949-EP2298743A1; 10949-EP2298744A2; 10949-EP2298747A1; 10949-EP2298770A1; 10949-EP2298778A1; 10949-EP2298828A1; 10949-EP2299326A1; 10949-EP2301922A1; 10949-EP2301937A1; 10949-EP2305641A1; 10949-EP2305642A2; 10949-EP2305653A1; 10949-EP2305654A1; 10949-EP2305662A1; 10949-EP2305683A1; 10949-EP2308510A1; 10949-EP2308828A2; 10949-EP2308843A1; 10949-EP2308862A1; 10949-EP2308877A1; 10949-EP2311815A1; 10949-EP2311824A1; 10949-EP2311839A1; 10949-EP2314579A1; 10949-EP2314584A1; 10949-EP2314589A1; 10949-EP2316457A1; 10949-EP2316458A1; 10949-EP2316825A1; 10949-EP2316826A1; 10949-EP2316827A1; 10949-EP2316828A1; 10949-EP2316837A1; 10949-EP2370380A2; 10949-EP2371810A1; 10949-EP2372017A1; 10949-EP2374780A1; 10949-EP2374781A1; 10949-EP2374788A1; 10949-EP2377842A1; 10949-EP2380661A2; 10949-EP2380867A1; 16128-EP2281563A1; 16128-EP2308848A1; 16128-EP2316459A1; 17194-EP2272835A1; 17194-EP2272843A1; 17194-EP2272844A1; 17194-EP2281817A1; 17194-EP2314586A1; 27387-EP2275412A1; 27387-EP2275420A1; 27387-EP2292589A1; 27387-EP2295414A1; 27387-EP2295416A2; 27387-EP2295426A1; 27387-EP2295427A1; 27387-EP2298748A2; 27387-EP2298767A1; 27387-EP2305685A1; 27387-EP2305686A1; 27387-EP2308960A1; 27387-EP2311825A1; 27387-EP2311841A1; 27387-EP2314587A1; 92645-EP2277881A1; 92645-EP2289518A1; 92645-EP2292231A1; 92645-EP2305653A1; 92645-EP2305654A1; 92646-EP2292231A1; 92646-EP2305653A1; 100787-EP2301927A1; 100787-EP2374780A1; 147432-EP2289891A2; 147432-EP2292589A1; Propylene see also Petroleum gases, liquefied [UN1077] [Flammable gas]; Propylene see also Petroleum gases, liquefied [UN1077] [Flammable gas]; 33004-01-2; 676-63-1
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 = 47544
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-439763-2018-7-20-4:37:41 (download)
homo-alpha.cube-439763-2018-7-20-4:37:41 (download)
lumo-alpha.cube-439763-2018-7-20-4:37:41 (download)
homo-beta.cube-439763-2018-7-20-4:37:41 (download)
mo_orbital_nwchemarrows-we24365.out-21964-2019-10-22-18:37:1 (download)
image_resset: api/image_reset/47544
Calculation performed by Eric Bylaska - gorgon.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 5575.600000 seconds (0 days 1 hours 32 minutes 55 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 47544
iupac = prop-1-ene doublet radical
mformula = C3H5
inchi = InChI=1S/C3H5/c1-3-2/h1H2,2H3
inchikey = NMTZQIYQFZGXQT-UHFFFAOYSA-N
esmiles = C[C]=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -117.201686 Hartrees
enthalpy correct.= 0.072086 Hartrees
entropy = 62.375 cal/mol-K
solvation energy = -0.774 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.856 kcal/mol
Honig cavity dispersion = 4.982 kcal/mol
ASA solvent accesible surface area = 199.296 Angstrom2
ASA solvent accesible volume = 183.411 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 1.47025
2 Stretch C1 H4 1.09516
3 Stretch C1 H5 1.08988
4 Stretch C1 H6 1.08987
5 Stretch C2 C3 1.30551
6 Stretch C3 H7 1.08976
7 Stretch C3 H8 1.08296
8 Bend C2 C1 H4 110.45491
9 Bend C2 C1 H5 110.96055
10 Bend C2 C1 H6 111.01847
11 Bend H4 C1 H5 108.26381
12 Bend H4 C1 H6 108.27333
13 Bend H5 C1 H6 107.75957
14 Bend C1 C2 C3 138.27946
15 Bend C2 C3 H7 120.97937
16 Bend C2 C3 H8 122.16772
17 Bend H7 C3 H8 116.85266
18 Dihedral C1 C2 C3 H7 0.02999
19 Dihedral C1 C2 C3 H8 179.84140
20 Dihedral C3 C2 C1 H4 0.06789
21 Dihedral C3 C2 C1 H5 -120.00272
22 Dihedral C3 C2 C1 H6 120.18830
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 47544
iupac = prop-1-ene doublet radical
mformula = C3H5
InChI = InChI=1S/C3H5/c1-3-2/h1H2,2H3
smiles = C[C]=C
esmiles = C[C]=C theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = m06-2x
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
---------- 55.05 eV ---------- 55.23 eV
---------- ----------
---- ---- ---- ----
--- -- --- ---- ----
--- -- --- -- -- -- -
--- -- --- --- -- ---
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
--- -- --- --- -- ---
---- ---- ---- ----
---- ---- ---- ----
--- -- --- --- -- ---
---------- ----------
---------- ----------
--- -- --- ---- ----
---- ----
-- -- -- - --- -- ---
6 - - - - 6 - - - -
--- -- --- --- -- ---
--- -- --- --- -- ---
---- ---- ---- ----
---------- ----------
---------- ---- ----
-- -- -- - --- -- ---
-- -- -- - - - - - --
7 - - - - 6 - - - -
--- -- --- - - - - --
-- -- -- -LUMO= 0.04 eV ---- ----
----------LUMO= -1.21 eV
HOMO= -7.70 eV++++++++++ HOMO= -8.90 eV++++++++++
++++++++++
++++++++++
+++ ++ +++ +++ ++ +++
++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
-24.53 eV++++++++++ -23.95 eV++++++++++
spin eig occ ---------------------------- alpha -24.53 1.00 alpha -21.79 1.00 alpha -16.68 1.00 alpha -14.50 1.00 alpha -13.79 1.00 alpha -13.54 1.00 alpha -12.51 1.00 alpha -9.22 1.00 alpha -7.70 1.00 alpha 0.04 0.00 alpha 0.54 0.00 alpha 0.63 0.00 alpha 0.68 0.00 alpha 1.15 0.00 alpha 1.36 0.00 alpha 1.74 0.00 alpha 2.55 0.00 alpha 2.58 0.00 alpha 2.67 0.00 alpha 3.17 0.00 alpha 3.52 0.00 alpha 3.70 0.00 alpha 3.92 0.00 alpha 4.10 0.00 alpha 4.34 0.00 alpha 4.57 0.00 alpha 5.00 0.00 alpha 5.84 0.00 alpha 6.02 0.00 alpha 6.21 0.00 alpha 7.05 0.00 alpha 8.18 0.00 alpha 8.99 0.00 alpha 11.13 0.00 alpha 11.65 0.00 alpha 12.60 0.00 alpha 12.61 0.00 alpha 13.58 0.00 alpha 13.93 0.00 alpha 14.38 0.00 alpha 14.59 0.00 alpha 15.48 0.00 alpha 15.48 0.00 alpha 15.68 0.00 alpha 16.08 0.00 alpha 16.59 0.00 alpha 16.94 0.00 alpha 17.01 0.00 alpha 17.51 0.00 alpha 18.35 0.00 alpha 18.60 0.00 alpha 20.28 0.00 alpha 21.12 0.00 alpha 21.49 0.00 alpha 23.05 0.00 alpha 24.59 0.00 alpha 25.59 0.00 alpha 26.20 0.00 alpha 26.55 0.00 alpha 28.66 0.00 alpha 29.48 0.00 alpha 30.43 0.00 alpha 30.65 0.00 alpha 31.94 0.00 alpha 32.14 0.00 alpha 33.08 0.00 alpha 33.51 0.00 alpha 34.68 0.00 alpha 35.07 0.00 alpha 36.75 0.00 alpha 36.87 0.00 alpha 38.69 0.00 alpha 38.86 0.00 alpha 39.70 0.00 alpha 40.13 0.00 alpha 40.19 0.00 alpha 40.85 0.00 alpha 41.63 0.00 alpha 42.20 0.00 alpha 42.21 0.00 alpha 43.53 0.00 alpha 44.28 0.00 alpha 47.12 0.00 alpha 55.05 0.00 beta -23.95 1.00 beta -21.63 1.00 beta -16.07 1.00 beta -13.82 1.00 beta -13.37 1.00 beta -13.34 1.00 beta -12.32 1.00 beta -8.90 1.00 beta -1.21 0.00 beta 0.29 0.00 beta 0.66 0.00 beta 0.83 0.00 beta 0.90 0.00 beta 1.33 0.00 beta 1.63 0.00 beta 1.86 0.00 beta 2.57 0.00 beta 2.64 0.00 beta 2.65 0.00 beta 3.15 0.00 beta 3.54 0.00 beta 3.68 0.00 beta 4.08 0.00 beta 4.13 0.00 beta 4.49 0.00 beta 4.67 0.00 beta 5.09 0.00 beta 5.84 0.00 beta 6.12 0.00 beta 6.28 0.00 beta 7.25 0.00 beta 8.29 0.00 beta 8.97 0.00 beta 11.13 0.00 beta 11.70 0.00 beta 12.59 0.00 beta 12.64 0.00 beta 13.38 0.00 beta 13.97 0.00 beta 14.17 0.00 beta 14.68 0.00 beta 15.52 0.00 beta 15.60 0.00 beta 15.67 0.00 beta 16.05 0.00 beta 16.10 0.00 beta 16.77 0.00 beta 17.07 0.00 beta 17.49 0.00 beta 18.46 0.00 beta 18.61 0.00 beta 20.13 0.00 beta 21.49 0.00 beta 21.50 0.00 beta 22.84 0.00 beta 24.59 0.00 beta 25.57 0.00 beta 26.19 0.00 beta 26.54 0.00 beta 28.70 0.00 beta 29.47 0.00 beta 30.50 0.00 beta 30.61 0.00 beta 31.87 0.00 beta 32.10 0.00 beta 32.99 0.00 beta 33.68 0.00 beta 34.65 0.00 beta 35.17 0.00 beta 36.90 0.00 beta 36.91 0.00 beta 38.72 0.00 beta 38.93 0.00 beta 39.44 0.00 beta 40.06 0.00 beta 40.09 0.00 beta 40.58 0.00 beta 41.38 0.00 beta 42.20 0.00 beta 42.30 0.00 beta 43.35 0.00 beta 43.98 0.00 beta 46.80 0.00 beta 55.23 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 2 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.01 2.00 18.00 50.00 18.00 2.00 18.00 100.00 18.00 2.00 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 = 42.115 kcal/mol ( 0.067115) vibrational contribution to enthalpy correction = 42.866 kcal/mol ( 0.068311) vibrational contribution to Entropy = 3.711 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 = 0.068312 kcal/mol ( 42.866 kcal/mol)
- model vibrational DOS enthalpy correction = 0.068301 kcal/mol ( 42.860 kcal/mol)
- vibrational DOS Entropy = 0.000006 ( 3.714 cal/mol-k)
- model vibrational DOS Entropy = 0.000006 ( 3.702 cal/mol-k)
- original gas Energy = -117.201686 (-73545.168 kcal/mol)
- original gas Enthalpy = -117.129600 (-73499.933 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -117.129599 (-73499.933 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -117.129610 (-73499.939 kcal/mol, delta= -0.006)
- original gas Entropy = 0.000099 ( 62.375 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000099 ( 62.378 cal/mol-k,delta= 0.003)
- model DOS gas Entropy = 0.000099 ( 62.366 cal/mol-k,delta= -0.009)
- original gas Free Energy = -117.159236 (-73518.530 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -117.159237 (-73518.531 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -117.159242 (-73518.534 kcal/mol, delta= -0.003)
- original sol Free Energy = -117.160469 (-73519.304 kcal/mol)
- unadjusted DOS sol Free Energy = -117.160470 (-73519.304 kcal/mol)
- model DOS sol Free Energy = -117.160475 (-73519.307 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.068325 kcal/mol ( 42.875 kcal/mol)
- model vibrational DOS enthalpy correction = 0.068325 kcal/mol ( 42.875 kcal/mol)
- vibrational DOS Entropy = 0.000006 ( 3.789 cal/mol-k)
- model vibrational DOS Entropy = 0.000006 ( 3.789 cal/mol-k)
- original gas Energy = -117.201686 (-73545.168 kcal/mol)
- original gas Enthalpy = -117.129600 (-73499.933 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -117.129586 (-73499.925 kcal/mol, delta= 0.008)
- model DOS gas Enthalpy = -117.129586 (-73499.925 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000099 ( 62.375 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.453 cal/mol-k,delta= 0.078)
- model DOS gas Entropy = 0.000100 ( 62.453 cal/mol-k,delta= 0.078)
- original gas Free Energy = -117.159236 (-73518.530 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -117.159260 (-73518.545 kcal/mol, delta= -0.015)
- model DOS gas Free Energy = -117.159260 (-73518.545 kcal/mol, delta= -0.015)
- original sol Free Energy = -117.160469 (-73519.304 kcal/mol)
- unadjusted DOS sol Free Energy = -117.160493 (-73519.319 kcal/mol)
- model DOS sol Free Energy = -117.160493 (-73519.319 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.068364 kcal/mol ( 42.899 kcal/mol)
- model vibrational DOS enthalpy correction = 0.068366 kcal/mol ( 42.900 kcal/mol)
- vibrational DOS Entropy = 0.000006 ( 4.060 cal/mol-k)
- model vibrational DOS Entropy = 0.000006 ( 4.063 cal/mol-k)
- original gas Energy = -117.201686 (-73545.168 kcal/mol)
- original gas Enthalpy = -117.129600 (-73499.933 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -117.129547 (-73499.900 kcal/mol, delta= 0.033)
- model DOS gas Enthalpy = -117.129545 (-73499.899 kcal/mol, delta= 0.034)
- original gas Entropy = 0.000099 ( 62.375 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.724 cal/mol-k,delta= 0.349)
- model DOS gas Entropy = 0.000100 ( 62.727 cal/mol-k,delta= 0.352)
- original gas Free Energy = -117.159236 (-73518.530 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -117.159349 (-73518.601 kcal/mol, delta= -0.071)
- model DOS gas Free Energy = -117.159349 (-73518.601 kcal/mol, delta= -0.070)
- original sol Free Energy = -117.160469 (-73519.304 kcal/mol)
- unadjusted DOS sol Free Energy = -117.160582 (-73519.375 kcal/mol)
- model DOS sol Free Energy = -117.160581 (-73519.374 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.310
2 -0.000 0.593
3 0.000 0.063
4 0.000 0.502
5 0.000 4.567
6 0.000 0.354
7 305.580 8.669
8 332.590 4.616
9 564.040 5.274
10 910.060 80.123
11 925.230 0.821
12 958.210 4.613
13 1063.830 0.175
14 1125.250 1.336
15 1397.780 2.204
16 1426.460 6.219
17 1471.610 12.769
18 1486.060 22.382
19 1769.590 31.871
20 3067.780 20.770
21 3133.510 2.110
22 3143.040 12.920
23 3162.620 8.807
24 3230.770 7.934
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NMTZQIYQFZGXQT-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21050 -256.195 -255.758 -255.247 89.655 -66.992 AB + C --> AC + B "C[C]=C mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
21003 10.503 8.348 -0.366 -80.727 17.507 AB --> A + B "C(=C)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
21002 10.503 8.348 -0.366 -80.727 17.507 AB --> A + B "C(=C)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
20964 -254.900 -254.432 -253.957 89.236 -66.121 AB + C --> AC + B "C[C]=C xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
20840 10.850 8.780 0.058 -80.549 18.109 AB --> A + B "C(=C)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
20839 10.850 8.780 0.058 -80.549 18.109 AB --> A + B "C(=C)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
20831 -425.926 -418.631 -410.972 258.068 -54.304 A + B --> AB "C[C]=C xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x}"
20559 -426.951 -419.713 -412.018 258.277 -55.141 A + B --> AB "C[C]=C xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
7858 -252.280 -251.903 -251.276 90.006 -62.670 AB + C --> AC + B "C[C]=C mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
7359 -251.976 -251.677 -251.183 89.666 -62.917 AB + C --> AC + B "C[C]=C xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
5658 -254.900 -254.432 -253.957 89.286 -66.070 AB + C --> AC + B "C[C]=C xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
2031 -253.980 -253.573 -253.100 89.665 -64.836 AB + C --> AC + B "C[C]=C mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + water theory{ccsd(t)}"
2027 -426.021 -418.813 -411.157 258.237 -54.320 A + B --> AB "C[C]=C mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)}"
2026 15.016 12.837 4.123 -79.929 22.794 AB --> A + B "C(=C)(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[C]=C mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
2025 15.016 12.837 4.123 -79.929 22.794 AB --> A + B "C(=C)(C)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C[C]=C mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1930 -254.900 -254.445 -253.970 89.286 -66.083 AB + C --> AC + B "C[C]=C mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
1929 -252.280 -251.907 -251.280 90.056 -62.624 AB + C --> AC + B "C[C]=C mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
1928 -251.976 -251.687 -251.194 89.706 -62.887 AB + C --> AC + B "C[C]=C mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
1927 -256.155 -255.749 -255.276 89.615 -67.062 AB + C --> AC + B "C[C]=C mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
1817 10.850 8.779 0.058 -80.599 18.059 AB --> A + B "C(=C)(C)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
1816 10.998 8.813 -0.001 -79.829 18.770 AB --> A + B "C(=C)(C)Cl xc{pbe} + [SHE] xc{pbe} --> C[C]=C mult{2} xc{pbe} + [Cl-] xc{pbe}"
1815 10.503 8.341 -0.377 -80.707 17.516 AB --> A + B "C(=C)(C)Cl xc{pbe0} + [SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
1814 3.077 0.898 -7.816 -79.929 10.855 AB --> A + B "C(=C)(C)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> C[C]=C mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
998 3.077 0.898 -7.816 -79.929 10.855 AB --> A + B "C(=C)(C)Cl xc{b3lyp} + [ SHE] xc{b3lyp} --> C[C]=C mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
990 10.850 8.779 0.058 -80.599 18.059 AB --> A + B "C(=C)(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> C[C]=C mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
989 10.998 8.813 -0.001 -79.829 18.770 AB --> A + B "C(=C)(C)Cl xc{pbe} + [ SHE] xc{pbe} --> C[C]=C mult{2} xc{pbe} + [Cl-] xc{pbe}"
988 10.503 8.341 -0.377 -80.707 17.516 AB --> A + B "C(=C)(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> C[C]=C mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
982 -425.926 -418.630 -410.972 258.118 -54.254 A + B --> AB "C[C]=C xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x}"
981 -426.911 -419.703 -412.047 258.237 -55.211 A + B --> AB "C[C]=C xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp}"
970 -254.899 -254.442 -253.967 89.307 -66.061 AB + C --> AC + B "C[C]=C xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + water xc{m06-2x}"
967 -256.155 -255.749 -255.276 89.615 -67.062 AB + C --> AC + B "C[C]=C xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp} + water xc{b3lyp}"
966 -422.889 -415.796 -407.978 258.317 -51.061 A + B --> AB "C[C]=C xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe}"
965 -424.563 -417.361 -409.678 258.227 -52.851 A + B --> AB "C[C]=C xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0}"
949 -252.280 -251.907 -251.280 90.056 -62.624 AB + C --> AC + B "C[C]=C xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe} + water xc{pbe}"
948 -251.976 -251.687 -251.194 89.706 -62.887 AB + C --> AC + B "C[C]=C xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + water xc{pbe0}"
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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.