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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H5Cl | 107051 | 1-Propene, 3-chloro- | ![]() |
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b | C3H5Cl | 16136848 | 1-chloro-1-propene(Z) | ![]() |
|
c | C3H5Cl | 16136859 | 1-chloro-1-propene(E) | ![]() |
composite | G1 | 0.0 a -11.0 b -10.2 c |
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G2MP2 | 0.0 a -11.9 b -10.9 c |
|
G3B3 | 0.0 a -12.1 b -10.7 c |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -15.4 b -16.1 c |
0.0 a 6.3 b 6.6 c |
0.0 a -5.8 b -6.2 c |
0.0 a 4.0 b 4.2 c |
0.0 a -5.3 b -6.3 c |
0.0 a -5.4 b -6.2 c |
0.0 a -2.3 b -2.6 c |
0.0 a -1.3 b -2.1 c |
0.0 a -1.0 b -1.7 c |
0.0 a -5.2 b -6.5 c |
0.0 a -2.7 b -3.2 c |
NC NC |
0.0 a -4.1 b -4.5 c |
0.0 a -2.8 b -3.3 c |
0.0 a 0.6 b 0.2 c |
0.0 a -2.0 b -2.5 c |
0.0 a -7.1 b -7.6 c |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
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BLYP | 0.0 a -17.4 b -16.9 c |
0.0 a 0.5 b 2.3 c |
0.0 a -10.5 b -9.7 c |
0.0 a -1.4 b -0.4 c |
0.0 a -17.6 b -17.5 c |
0.0 a -11.9 b -11.5 c |
0.0 a -9.4 b -8.7 c |
0.0 a -8.8 b -8.5 c |
0.0 a -8.6 b -8.0 c |
0.0 a -12.4 b -12.3 c |
0.0 a -12.7 b -11.7 c |
0.0 a -11.2 b -10.4 c |
||||||
B1B95 | 0.0 a -19.2 b -18.6 c |
0.0 a -15.4 b -12.8 c |
0.0 a -6.5 b -4.5 c |
0.0 a -16.1 b -15.0 c |
0.0 a -14.0 b -12.5 c |
0.0 a -12.8 b -11.7 c |
0.0 a -12.7 b -11.4 c |
0.0 a -16.5 b -15.7 c |
0.0 a -16.4 b -14.5 c |
0.0 a -15.0 b -13.3 c |
0.0 a -12.6 b -10.7 c |
0.0 a -15.8 b -14.0 c |
||||||
B3LYP | 0.0 a -17.6 b -17.0 c |
0.0 a 0.0 b 2.0 c |
0.0 a -11.3 b -10.3 c |
0.0 a -2.2 b -1.0 c |
0.0 a -12.1 b -11.8 c |
0.0 a -12.2 b -11.7 c |
0.0 a -9.7 b -8.8 c |
0.0 a -9.0 b -8.5 c |
0.0 a -8.8 b -8.1 c |
0.0 a -12.6 b -12.4 c |
NC NC |
0.0 a -12.5 b -11.4 c |
0.0 a -11.1 b -10.2 c |
0.0 a -8.6 b -7.6 c |
0.0 a -10.1 b -9.1 c |
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B3LYPultrafine | 0.0 a -12.0 b -11.8 c |
0.0 a -10.0 b -9.0 c |
||||||||||||||||
B3PW91 | 0.0 a -18.6 b -18.4 c |
0.0 a -2.5 b -0.3 c |
0.0 a -13.8 b -12.5 c |
0.0 a -5.3 b -3.8 c |
0.0 a -15.0 b -14.4 c |
0.0 a -15.2 b -14.4 c |
0.0 a -13.2 b -12.0 c |
0.0 a -12.0 b -11.2 c |
0.0 a -11.9 b -10.9 c |
0.0 a -15.6 b -15.2 c |
0.0 a -15.3 b -13.9 c |
0.0 a -14.3 b -13.1 c |
NC NC |
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mPW1PW91 | 0.0 a -18.9 b -18.3 c |
0.0 a -2.8 b -0.2 c |
0.0 a -14.1 b -12.4 c |
0.0 a -5.5 b -3.8 c |
0.0 a -15.1 b -14.3 c |
0.0 a -15.3 b -14.2 c |
0.0 a -13.1 b -11.6 c |
0.0 a -12.0 b -11.0 c |
0.0 a -11.9 b -10.8 c |
0.0 a -15.6 b -15.0 c |
0.0 a -15.3 b -13.7 c |
0.0 a -14.3 b -12.9 c |
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M06-2X | 0.0 a -12.0 b -10.0 c |
NC NC |
NC NC |
NC NC |
NC NC |
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PBEPBE | 0.0 a -20.5 b -19.3 c |
0.0 a -4.4 b -1.2 c |
0.0 a -15.6 b -13.5 c |
0.0 a -7.0 b -4.8 c |
0.0 a -17.1 b -15.9 c |
0.0 a -17.3 b -15.9 c |
0.0 a -15.1 b -13.3 c |
0.0 a -14.1 b -12.7 c |
0.0 a -14.1 b -12.4 c |
0.0 a -17.8 b -16.7 c |
0.0 a -17.9 b -15.8 c |
0.0 a -16.6 b -14.8 c |
0.0 a -15.5 b -13.6 c |
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PBE1PBE | NC NC |
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TPSSh | 0.0 a -17.5 b -16.8 c |
0.0 a -15.2 b -13.8 c |
0.0 a -17.8 b -17.1 c |
0.0 a -16.0 b -14.6 c |
||||||||||||||
wB97X-D | 0.0 a -15.3 b -13.4 c |
0.0 a -16.0 b -15.3 c |
0.0 a -13.5 b -12.3 c |
0.0 a -12.8 b -11.6 c |
0.0 a -13.0 b -11.3 c |
0.0 a -13.5 b -12.3 c |
0.0 a -14.8 b -13.4 c |
0.0 a -14.3 b -12.7 c |
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B97D3 | 0.0 a -6.8 b -3.8 c |
0.0 a -18.2 b -16.6 c |
0.0 a -16.0 b -13.8 c |
0.0 a -15.3 b -13.2 c |
0.0 a -16.9 b -14.5 c |
0.0 a -15.4 b -12.8 c |
0.0 a -16.9 b -14.6 c |
0.0 a -16.1 b -13.7 c |
||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -15.5 b -16.2 c |
0.0 a -1.0 b 0.2 c |
0.0 a -10.8 b -9.7 c |
0.0 a -2.3 b -1.6 c |
0.0 a -17.0 b -16.6 c |
0.0 a -13.2 b -12.7 c |
0.0 a -14.4 b -13.8 c |
0.0 a -9.2 b -8.9 c |
0.0 a -13.6 b -12.4 c |
NC NC |
0.0 a -13.1 b -12.1 c |
0.0 a -14.4 b -12.2 c |
0.0 a -7.3 b -5.1 c |
0.0 a -12.5 b -9.6 c |
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MP2=FULL | 0.0 a -15.6 b -16.3 c |
0.0 a -1.0 b 0.2 c |
0.0 a -10.9 b -9.7 c |
0.0 a -2.4 b -1.7 c |
0.0 a -17.2 b -16.8 c |
0.0 a -13.5 b -13.0 c |
0.0 a -10.2 b -9.3 c |
0.0 a -10.3 b -9.7 c |
0.0 a -9.6 b -9.2 c |
0.0 a -14.5 b -13.1 c |
0.0 a -13.5 b -12.5 c |
0.0 a -14.5 b -12.6 c |
NC NC |
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MP3=FULL | 0.0 a -15.2 b -15.0 c |
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MP4 | 0.0 a -0.4 b 1.0 c |
0.0 a -12.5 b -12.1 c |
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B2PLYP | NC NC |
NC NC |
0.0 a -14.3 b -13.0 c |
NC NC |
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Configuration interaction | CID | 0.0 a 0.8 b 1.7 c |
0.0 a -8.8 b -8.3 c |
0.0 a -0.9 b -0.4 c |
0.0 a -10.3 b -10.4 c |
0.0 a -6.7 b -6.8 c |
||||||||||||
CISD | 0.0 a 0.9 b 1.9 c |
0.0 a -8.9 b -8.3 c |
0.0 a -0.7 b -0.1 c |
0.0 a -10.3 b -10.5 c |
0.0 a -6.8 b -6.9 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 1.0 b 2.0 c |
0.0 a -8.6 b -7.9 c |
0.0 a -0.6 b 0.0 c |
0.0 a -11.0 b -10.9 c |
0.0 a -10.8 b -10.7 c |
0.0 a -7.7 b -7.4 c |
0.0 a -7.7 b -7.7 c |
0.0 a -6.8 b -7.1 c |
0.0 a -10.4 b -10.1 c |
NC NC |
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QCISD(T) | 0.0 a -11.5 b -11.3 c |
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Coupled Cluster | CCD | 0.0 a 0.6 b 1.4 c |
0.0 a -8.4 b -7.9 c |
0.0 a -1.0 b -0.6 c |
0.0 a -14.3 b -14.3 c |
0.0 a -10.6 b -10.6 c |
0.0 a -7.5 b -7.3 c |
0.0 a -7.5 b -7.5 c |
0.0 a -6.7 b -7.1 c |
0.0 a -10.2 b -10.0 c |
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CCSD | 0.0 a -10.8 b -10.8 c |
NC NC |
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CCSD=FULL | NC NC |
NC NC |
NC NC |
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CCSD(T) | 0.0 a -11.5 b -11.3 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 9.3 b 7.7 c |
0.0 a 0.8 b -1.5 c |
0.0 a 8.0 b 8.4 c |
0.0 a -0.8 b -1.1 c |
0.0 a 8.4 b 9.6 c |
0.0 a 8.3 b 9.8 c |
0.0 a -7.9 b -8.4 c |
||
density functional | B1B95 | 0.0 a -3.4 b -3.5 c |
0.0 a -12.4 b -13.2 c |
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B3LYP | 0.0 a 2.7 b 2.3 c |
0.0 a -6.7 b -7.6 c |
0.0 a 0.6 b 2.0 c |
0.0 a -8.5 b -7.6 c |
0.0 a -0.2 b 2.0 c |
0.0 a -0.5 b 1.9 c |
0.0 a -15.6 b -14.5 c |
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PBEPBE | 0.0 a -19.6 b -17.6 c |
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Moller Plesset perturbation | MP2 | 0.0 a 3.1 b 1.9 c |
0.0 a -7.5 b -8.2 c |
0.0 a 3.3 b 3.6 c |
0.0 a -7.5 b -6.7 c |
0.0 a 0.9 b 2.8 c |
0.0 a 2.9 b 4.7 c |
0.0 a -14.6 b -12.2 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -12.1 b -10.5 c |
0.0 a -12.3 b -10.6 c |
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MP2FC// B3LYP/6-31G* | NC NC |
0.0 a -13.9 b -12.9 c |
0.0 a -12.7 b -10.7 c |
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MP2FC// MP2FC/6-31G* | 0.0 a -12.0 b -10.0 c |
0.0 a -7.0 b -5.0 c |
0.0 a -10.6 b -7.9 c |
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MP4// HF/6-31G* | 0.0 a -10.8 b -9.6 c |
0.0 a -10.9 b -9.6 c |
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MP4// B3LYP/6-31G* | 0.0 a -12.8 b -12.1 c |
0.0 a -11.1 b -9.5 c |
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MP4// MP2/6-31G* | 0.0 a -10.6 b -8.9 c |
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Coupled Cluster | CCSD// B3LYP/6-31G* | NC NC |
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CCSD(T)// B3LYP/6-31G* | NC NC |
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CCSD// MP2FC/6-31G* | 0.0 a -4.2 b -3.1 c |
0.0 a -7.3 b -5.6 c |
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CCSD(T)// MP2FC/6-31G* | NC NC |
0.0 a -8.4 b -6.3 c |