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(=C)Cl theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 81121
Use id=% instead of esmiles to print other entries.
mformula = C3Cl1H5
iupac = 2-chloroprop-1-ene
PubChem = 11203
PubChem LCSS = 11203
cas = 557-98-2
kegg = D89355
synonyms = 2-Chloropropene; 557-98-2; Isopropenyl chloride; 2-chloroprop-1-ene; 2-CHLORO-1-PROPENE; 1-Propene, 2-chloro-; 2-Chloropropylene; Propene, 2-chloro-; beta-Chloropropene; beta-Chloropropylene; .beta.-Chloropropene; .beta.-Chloropropylene; 1-Methylvinyl chloride; HSDB 5694; EINECS 209-187-5; UN2456; BRN 1361376; 50TXN55E4A; DTXSID4040262; 2-CHLORO-1-PROPENE [HSDB]; 2chloropropene; 2Chloropropylene; betaChloropropene; betaChloropropylene; Propene, 2chloro; 1Propene, 2chloro; DTXCID2020262; 209-187-5; UNII-50TXN55E4A; 2-Chloropropene-1; MFCD00000859; 2-Chloropropene, 98%; PNLQPWWBHXMFCA-UHFFFAOYSA-; GEO-00792; AKOS005254554; UN 2456; NS00022380; D89355; InChI=1/C3H5Cl/c1-3(2)4/h1H2,2H3; 2-Chloropropene [UN2456] [Flammable liquid]; Q2593139
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 = 81121
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-957535-2025-5-14-3:40:8 (download)
lumo-restricted.cube-957535-2025-5-14-3:40:8 (download)
dft-pbe0-189824.cosmo.xyz-957535-2025-5-14-3:40:8 (download)
mo_orbital_nwchemarrows-2025-6-9-18-23-190034.out-449803-2025-6-9-12:38:33 (download)
image_resset: api/image_reset/81121
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 103.600000 seconds (0 days 0 hours 1 minutes 43 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 81121
iupac = 2-chloroprop-1-ene
mformula = C3Cl1H5
inchi = InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
inchikey = PNLQPWWBHXMFCA-UHFFFAOYSA-N
esmiles = CC(=C)Cl theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -577.262030 Hartrees
enthalpy correct.= 0.076796 Hartrees
entropy = 70.066 cal/mol-K
solvation energy = -1.050 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.990 kcal/mol
Honig cavity dispersion = 5.650 kcal/mol
ASA solvent accesible surface area = 226.005 Angstrom2
ASA solvent accesible volume = 214.640 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 9
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.48608
2 Stretch C1 H5 1.08977
3 Stretch C1 H6 1.09175
4 Stretch C1 H7 1.09175
5 Stretch C2 C3 1.32278
6 Stretch C2 Cl4 1.75184
7 Stretch C3 H8 1.08247
8 Stretch C3 H9 1.08021
9 Bend C2 C1 H5 110.20505
10 Bend C2 C1 H6 110.69051
11 Bend C2 C1 H7 110.69049
12 Bend H5 C1 H6 108.92468
13 Bend H5 C1 H7 108.92472
14 Bend H6 C1 H7 107.33117
15 Bend C1 C2 C3 126.72115
16 Bend C1 C2 Cl4 113.66954
17 Bend C3 C2 Cl4 119.60931
18 Bend C2 C3 H8 119.37773
19 Bend C2 C3 H9 122.13583
20 Bend H8 C3 H9 118.48645
21 Dihedral C1 C2 C3 H8 -0.00001
22 Dihedral C1 C2 C3 H9 -179.99998
23 Dihedral C3 C2 C1 H5 -0.00007
24 Dihedral C3 C2 C1 H6 -120.55838
25 Dihedral C3 C2 C1 H7 120.55828
26 Dihedral Cl4 C2 C1 H5 179.99995
27 Dihedral Cl4 C2 C1 H6 59.44164
28 Dihedral Cl4 C2 C1 H7 -59.44170
29 Dihedral Cl4 C2 C3 H8 179.99997
30 Dihedral Cl4 C2 C3 H9 -0.00001
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 81121
iupac = 2-chloroprop-1-ene
mformula = C3Cl1H5
InChI = InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
smiles = CC(=C)Cl
esmiles = CC(=C)Cl theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 66.22 eV
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---- ----
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---- ----
- - - - --
---- ----
---- ----
--- -- ---
---- ----
--- -- ---
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---- ----
- - - - --
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---- ----
---- ----
- - - - --
-- -- -- -
-- -- -- -
7 - - - -
-- -- -- -
---- ----
--- -- ---
8 - - - -
8 - - - -
6 - - - -
---- ---- LUMO= -0.26 eV
HOMO= -7.51 eV ++++++++++
+++ ++ +++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
-24.85 eV ++++++++++
spin eig occ ---------------------------- restricted -24.85 2.00 restricted -21.65 2.00 restricted -19.89 2.00 restricted -15.45 2.00 restricted -13.53 2.00 restricted -12.83 2.00 restricted -12.30 2.00 restricted -11.01 2.00 restricted -10.61 2.00 restricted -10.05 2.00 restricted -9.11 2.00 restricted -7.51 2.00 restricted -0.26 0.00 restricted 0.05 0.00 restricted 0.56 0.00 restricted 0.75 0.00 restricted 0.90 0.00 restricted 1.32 0.00 restricted 1.59 0.00 restricted 1.78 0.00 restricted 2.24 0.00 restricted 2.44 0.00 restricted 2.54 0.00 restricted 2.96 0.00 restricted 3.13 0.00 restricted 3.56 0.00 restricted 3.62 0.00 restricted 3.75 0.00 restricted 4.08 0.00 restricted 4.24 0.00 restricted 4.27 0.00 restricted 4.38 0.00 restricted 4.58 0.00 restricted 5.20 0.00 restricted 5.30 0.00 restricted 5.56 0.00 restricted 6.05 0.00 restricted 6.45 0.00 restricted 6.65 0.00 restricted 8.20 0.00 restricted 9.23 0.00 restricted 9.73 0.00 restricted 11.04 0.00 restricted 11.23 0.00 restricted 11.34 0.00 restricted 11.68 0.00 restricted 11.97 0.00 restricted 12.20 0.00 restricted 12.20 0.00 restricted 12.90 0.00 restricted 12.98 0.00 restricted 13.22 0.00 restricted 13.84 0.00 restricted 14.55 0.00 restricted 14.81 0.00 restricted 14.97 0.00 restricted 15.30 0.00 restricted 15.59 0.00 restricted 15.95 0.00 restricted 16.04 0.00 restricted 17.10 0.00 restricted 17.18 0.00 restricted 17.62 0.00 restricted 18.35 0.00 restricted 18.60 0.00 restricted 19.61 0.00 restricted 20.06 0.00 restricted 21.07 0.00 restricted 22.02 0.00 restricted 23.30 0.00 restricted 24.49 0.00 restricted 24.87 0.00 restricted 25.53 0.00 restricted 25.63 0.00 restricted 25.86 0.00 restricted 27.61 0.00 restricted 28.02 0.00 restricted 29.84 0.00 restricted 30.25 0.00 restricted 30.47 0.00 restricted 31.76 0.00 restricted 32.21 0.00 restricted 33.37 0.00 restricted 33.78 0.00 restricted 34.29 0.00 restricted 34.69 0.00 restricted 35.81 0.00 restricted 37.19 0.00 restricted 37.95 0.00 restricted 38.89 0.00 restricted 39.41 0.00 restricted 39.49 0.00 restricted 40.10 0.00 restricted 40.53 0.00 restricted 41.11 0.00 restricted 41.32 0.00 restricted 42.84 0.00 restricted 43.90 0.00 restricted 46.17 0.00 restricted 49.17 0.00 restricted 50.40 0.00 restricted 53.97 0.00 restricted 62.60 0.00 restricted 65.03 0.00 restricted 65.37 0.00 restricted 66.22 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 27 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 21.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 21.00 4.00 21.00 50.00 21.00 4.00 21.00 100.00 20.99 3.99 21.00 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 = 44.626 kcal/mol ( 0.071116) vibrational contribution to enthalpy correction = 45.822 kcal/mol ( 0.073021) vibrational contribution to Entropy = 6.052 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 = 0.073022 kcal/mol ( 45.822 kcal/mol)
- model vibrational DOS enthalpy correction = 0.073019 kcal/mol ( 45.820 kcal/mol)
- vibrational DOS Entropy = 0.000010 ( 6.057 cal/mol-k)
- model vibrational DOS Entropy = 0.000010 ( 6.054 cal/mol-k)
- original gas Energy = -577.262030 (-362237.390 kcal/mol)
- original gas Enthalpy = -577.185234 (-362189.200 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.185234 (-362189.199 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -577.185237 (-362189.201 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000112 ( 70.066 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000112 ( 70.071 cal/mol-k,delta= 0.005)
- model DOS gas Entropy = 0.000112 ( 70.068 cal/mol-k,delta= 0.002)
- original gas Free Energy = -577.218525 (-362210.090 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.218527 (-362210.091 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -577.218528 (-362210.092 kcal/mol, delta= -0.002)
- original sol Free Energy = -577.220198 (-362211.140 kcal/mol)
- unadjusted DOS sol Free Energy = -577.220200 (-362211.141 kcal/mol)
- model DOS sol Free Energy = -577.220202 (-362211.142 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.073042 kcal/mol ( 45.835 kcal/mol)
- model vibrational DOS enthalpy correction = 0.073042 kcal/mol ( 45.835 kcal/mol)
- vibrational DOS Entropy = 0.000010 ( 6.192 cal/mol-k)
- model vibrational DOS Entropy = 0.000010 ( 6.192 cal/mol-k)
- original gas Energy = -577.262030 (-362237.390 kcal/mol)
- original gas Enthalpy = -577.185234 (-362189.200 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.185214 (-362189.187 kcal/mol, delta= 0.013)
- model DOS gas Enthalpy = -577.185214 (-362189.187 kcal/mol, delta= 0.013)
- original gas Entropy = 0.000112 ( 70.066 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000112 ( 70.206 cal/mol-k,delta= 0.140)
- model DOS gas Entropy = 0.000112 ( 70.206 cal/mol-k,delta= 0.140)
- original gas Free Energy = -577.218525 (-362210.090 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.218571 (-362210.119 kcal/mol, delta= -0.029)
- model DOS gas Free Energy = -577.218571 (-362210.119 kcal/mol, delta= -0.029)
- original sol Free Energy = -577.220198 (-362211.140 kcal/mol)
- unadjusted DOS sol Free Energy = -577.220244 (-362211.169 kcal/mol)
- model DOS sol Free Energy = -577.220244 (-362211.169 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.073092 kcal/mol ( 45.866 kcal/mol)
- model vibrational DOS enthalpy correction = 0.073109 kcal/mol ( 45.877 kcal/mol)
- vibrational DOS Entropy = 0.000011 ( 6.645 cal/mol-k)
- model vibrational DOS Entropy = 0.000011 ( 6.664 cal/mol-k)
- original gas Energy = -577.262030 (-362237.390 kcal/mol)
- original gas Enthalpy = -577.185234 (-362189.200 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.185164 (-362189.155 kcal/mol, delta= 0.044)
- model DOS gas Enthalpy = -577.185146 (-362189.145 kcal/mol, delta= 0.055)
- original gas Entropy = 0.000112 ( 70.066 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000113 ( 70.659 cal/mol-k,delta= 0.593)
- model DOS gas Entropy = 0.000113 ( 70.678 cal/mol-k,delta= 0.612)
- original gas Free Energy = -577.218525 (-362210.090 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.218736 (-362210.222 kcal/mol, delta= -0.132)
- model DOS gas Free Energy = -577.218728 (-362210.217 kcal/mol, delta= -0.127)
- original sol Free Energy = -577.220198 (-362211.140 kcal/mol)
- unadjusted DOS sol Free Energy = -577.220409 (-362211.272 kcal/mol)
- model DOS sol Free Energy = -577.220401 (-362211.267 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.370
2 -0.000 0.208
3 0.000 0.519
4 0.000 0.039
5 0.000 0.454
6 0.000 0.111
7 219.260 0.267
8 345.330 1.458
9 400.980 0.951
10 458.040 7.172
11 646.520 33.431
12 716.610 0.417
13 911.520 43.476
14 952.910 3.164
15 1019.870 0.767
16 1071.310 0.206
17 1204.070 64.477
18 1402.360 10.728
19 1429.260 1.343
20 1467.390 9.808
21 1484.710 10.416
22 1724.240 50.314
23 3059.760 7.669
24 3123.340 4.807
25 3146.250 12.337
26 3175.710 2.181
27 3271.620 2.909
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PNLQPWWBHXMFCA-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21106 -46.211 -46.812 -56.432 13.610 -42.822 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
21092 -50.422 -51.020 -60.550 13.716 -46.833 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> C=C(C)Cl + O + [Cl-]"
21088 12.211 8.058 -2.277 0.329 -1.949 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
21087 12.211 8.058 -2.277 0.329 -1.949 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
21021 -257.146 -257.149 -256.521 89.282 -68.640 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
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}"
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}"
20986 -259.355 -259.160 -258.536 88.890 -71.046 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
20911 -429.733 -422.833 -415.017 257.843 -58.574 A + B --> AB "CC(Cl)=[CH] xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0}"
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}"
20838 -430.380 -423.359 -415.552 257.722 -59.230 A + B --> AB "CC(Cl)=[CH] xc{m06-2x} + [H+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x}"
20464 -44.849 -45.356 -54.856 13.178 -41.677 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
19616 -48.257 -48.951 -58.709 8.281 -50.428 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(C)Cl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
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}"
14903 -59.816 -57.099 -55.208 14.522 -40.687 AB + C --> AC + B "C=C(C)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=C(C)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
12862 -46.211 -46.805 -56.421 13.590 -42.831 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
7859 -44.849 -45.359 -54.835 13.279 -41.556 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
7857 -257.307 -257.269 -256.519 89.589 -68.329 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe} + water xc{pbe}"
7744 -257.146 -257.142 -256.511 89.261 -68.649 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
7584 -46.211 -46.805 -56.421 13.650 -42.771 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
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}"
6869 -259.355 -259.160 -258.536 88.921 -71.015 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
4896 -44.849 -45.361 -54.837 13.329 -41.508 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
4802 -48.257 -48.951 -58.709 14.131 -44.578 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(C)Cl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
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}"
2587 12.211 8.047 -2.308 0.418 -1.889 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
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)}"
2020 -257.838 -257.669 -256.963 89.349 -69.014 AB + C --> AC + B "CC(Cl)=[CH] mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(=C)(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
2018 -429.879 -422.909 -415.020 257.921 -58.499 A + B --> AB "CC(Cl)=[CH] mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(=C)(C)Cl theory{ccsd(t)}"
1922 -259.355 -259.173 -258.549 88.920 -71.028 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
1921 -257.307 -257.273 -256.523 89.640 -68.283 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe} + water xc{pbe}"
1920 -257.146 -257.153 -256.521 89.302 -68.619 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
1919 -260.769 -260.600 -259.894 89.299 -71.995 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> C(=C)(C)Cl 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}"
980 -430.381 -423.359 -415.551 257.752 -59.199 A + B --> AB "CC(Cl)=[CH] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x}"
979 -427.916 -421.162 -413.221 257.901 -56.720 A + B --> AB "CC(Cl)=[CH] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe}"
978 -429.733 -422.826 -415.006 257.823 -58.583 A + B --> AB "CC(Cl)=[CH] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0}"
977 -431.525 -424.555 -416.665 257.921 -60.144 A + B --> AB "CC(Cl)=[CH] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> C(=C)(C)Cl xc{b3lyp}"
976 -259.355 -259.170 -258.546 88.941 -71.005 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(=C)(C)Cl xc{m06-2x} + water xc{m06-2x}"
975 -257.307 -257.273 -256.523 89.640 -68.283 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> C(=C)(C)Cl xc{pbe} + water xc{pbe}"
974 -257.146 -257.153 -256.521 89.302 -68.619 AB + C --> AC + B "CC(Cl)=[CH] mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> C(=C)(C)Cl xc{pbe0} + water xc{pbe0}"
969 -260.769 -260.600 -259.894 89.299 -71.995 AB + C --> AC + B "CC(Cl)=[CH] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> C(=C)(C)Cl xc{b3lyp} + water xc{b3lyp}"
746 12.211 8.046 -2.309 0.418 -1.890 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
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}"
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}"
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}"
620 -59.816 -57.098 -55.208 14.602 -40.606 AB + C --> AC + B "C=C(C)Cl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=C(C)O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
580 -48.257 -48.949 -58.707 14.151 -44.556 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=C(C)Cl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
578 -46.211 -46.807 -56.422 13.691 -42.732 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe0} + [OH-] xc{pbe0} --> C=C(C)Cl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
577 -44.849 -45.359 -54.840 13.359 -41.481 ABCD + E --> A + BC + DE "CC(Cl)CCl xc{pbe} + [OH-] xc{pbe} --> C=C(C)Cl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
576 -50.422 -51.032 -60.580 13.806 -46.774 ABCD + E --> A + BC + DE "CC(Cl)CCl + [OH-] --> C=C(C)Cl + O + [Cl-]"
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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.