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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 |
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a | CH2CCl2 | 75354 | Ethene, 1,1-dichloro- | ![]() |
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b | CHClCHCl | 156592 | Ethene, 1,2-dichloro-, (Z)- | ![]() |
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c | CHClCHCl | 156605 | Ethene, 1,2-dichloro-, (E)- | ![]() |
composite | G1 | 0.0 a 0.6 b 0.3 c |
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G2MP2 | 0.0 a -0.4 b 0.5 c |
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G3B3 | 0.0 a 0.6 b 1.3 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -3.1 b -7.7 c |
0.0 a -7.8 b -13.5 c |
0.0 a -9.5 b -11.4 c |
0.0 a -10.4 b -14.1 c |
0.0 a -9.1 b -11.1 c |
0.0 a -8.8 b -10.7 c |
0.0 a -8.6 b -9.8 c |
0.0 a -8.4 b -10.4 c |
0.0 a -8.4 b -10.5 c |
0.0 a -7.4 b -10.1 c |
0.0 a -6.8 b -8.1 c |
0.0 a -8.3 b -10.6 c |
0.0 a -8.5 b -11.0 c |
0.0 a -7.5 b -9.5 c |
0.0 a -7.3 b -9.9 c |
0.0 a -7.7 b -9.4 c |
0.0 a -7.5 b -9.4 c |
0.0 a -7.8 b -9.4 c |
density functional | BLYP | 0.0 a 1.6 b -2.0 c |
0.0 a -4.1 b -8.7 c |
0.0 a -7.2 b -7.6 c |
0.0 a -5.8 b -8.7 c |
0.0 a -6.0 b -6.8 c |
0.0 a -5.8 b -6.4 c |
0.0 a -5.2 b -5.3 c |
0.0 a -5.3 b -5.9 c |
0.0 a -4.9 b -5.5 c |
0.0 a -3.3 b -4.7 c |
0.0 a -4.0 b -4.9 c |
0.0 a -4.1 b -4.8 c |
0.0 a -3.3 b -3.9 c |
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B1B95 | 0.0 a -0.9 b -4.2 c |
0.0 a -9.0 b -6.9 c |
0.0 a -7.2 b -7.7 c |
0.0 a -7.7 b -6.6 c |
0.0 a -7.2 b -6.0 c |
0.0 a -6.6 b -5.0 c |
0.0 a -6.5 b -5.3 c |
0.0 a -6.1 b -4.9 c |
0.0 a -5.2 b -4.9 c |
0.0 a -5.9 b -4.9 c |
0.0 a -5.5 b -4.5 c |
0.0 a -5.0 b -4.0 c |
0.0 a -5.6 b |
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B3LYP | 0.0 a -0.1 b -3.7 c |
0.0 a -5.3 b -9.1 c |
0.0 a -8.3 b -8.2 c |
0.0 a -7.2 b -9.5 c |
0.0 a -7.1 b -7.4 c |
0.0 a -6.7 b -7.0 c |
0.0 a -6.2 b -6.0 c |
0.0 a -6.2 b -6.4 c |
0.0 a -5.8 b -6.0 c |
0.0 a -4.4 b -5.5 c |
0.0 a -4.8 b -4.3 c |
0.0 a -5.5 b -5.8 c |
0.0 a -5.1 b -5.4 c |
0.0 a -4.3 b -4.7 c |
0.0 a -5.3 b -5.3 c |
0.0 a -5.3 b -5.4 c |
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B3LYPultrafine | 0.0 a -7.1 b -7.5 c |
0.0 a -6.3 b -6.0 c |
0.0 a -5.1 b -5.4 c |
0.0 a -5.3 b -5.3 c |
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B3PW91 | 0.0 a -0.5 b -4.1 c |
0.0 a -4.7 b -7.4 c |
0.0 a -8.3 b -7.4 c |
0.0 a -6.7 b -8.2 c |
0.0 a -7.1 b -6.8 c |
0.0 a -6.7 b -6.3 c |
0.0 a -6.2 b -5.3 c |
0.0 a -6.0 b -5.5 c |
0.0 a -5.5 b -5.0 c |
0.0 a -4.9 b -5.3 c |
0.0 a -5.4 b -5.2 c |
0.0 a -5.1 b -4.8 c |
0.0 a -4.4 b -4.3 c |
0.0 a -5.2 b |
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mPW1PW91 | 0.0 a -0.9 b -4.3 c |
0.0 a -4.9 b -7.1 c |
0.0 a -8.5 b -7.2 c |
0.0 a -6.9 b -8.1 c |
0.0 a -7.3 b -6.7 c |
0.0 a -6.9 b -6.2 c |
0.0 a -6.3 b -5.1 c |
0.0 a -6.2 b -5.5 c |
0.0 a -5.7 b -5.0 c |
0.0 a -5.1 b -5.3 c |
0.0 a -5.5 b -5.1 c |
0.0 a -5.2 b -4.7 c |
0.0 a -4.6 b -4.2 c |
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M06-2X | 0.0 a -7.9 b -6.1 c |
0.0 a -6.3 b -5.1 c |
0.0 a -4.4 b |
0.0 a -4.8 b |
0.0 a -4.9 b |
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PBEPBE | 0.0 a 0.8 b -2.1 c |
0.0 a -3.5 b -5.5 c |
0.0 a -7.6 b -5.9 c |
0.0 a -5.5 b -6.2 c |
0.0 a -6.4 b -5.4 c |
0.0 a -6.0 b -4.8 c |
0.0 a -5.4 b -3.7 c |
0.0 a -5.3 b -4.1 c |
0.0 a -4.8 b -3.6 c |
0.0 a -3.9 b -3.7 c |
0.0 a -4.3 b -3.5 c |
0.0 a -4.2 b -3.2 c |
0.0 a -3.4 b -2.5 c |
0.0 a -4.4 b -3.0 c |
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PBEPBEultrafine | 0.0 a -6.4 b -5.4 c |
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PBE1PBE | 0.0 a -7.3 b -6.4 c |
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HSEh1PBE | 0.0 a -4.9 b -6.8 c |
0.0 a -7.3 b -6.4 c |
0.0 a -6.3 b -4.8 c |
0.0 a -5.2 b -4.3 c |
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TPSSh | 0.0 a -7.5 b -7.5 c |
0.0 a -6.6 b -6.0 c |
0.0 a -5.5 b -6.1 c |
0.0 a -5.7 b -5.6 c |
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wB97X-D | 0.0 a -8.9 b -8.0 c |
0.0 a -7.1 b -7.0 c |
0.0 a -6.3 b -5.7 c |
0.0 a -5.6 b -5.1 c |
0.0 a -5.8 b -5.7 c |
0.0 a -6.3 b -5.7 c |
0.0 a -5.2 b -5.1 c |
0.0 a -5.4 b -5.0 c |
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B97D3 | 0.0 a -3.6 b -6.6 c |
0.0 a -5.9 b -5.0 c |
0.0 a -5.0 b -3.5 c |
0.0 a -4.7 b -3.5 c |
0.0 a -3.9 b -2.2 c |
0.0 a -4.5 b -3.5 c |
0.0 a -4.2 b -3.2 c |
0.0 a -4.4 b -3.1 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -0.1 b -3.0 c |
0.0 a -4.9 b -7.8 c |
0.0 a -7.0 b -6.1 c |
0.0 a -6.4 b -7.7 c |
0.0 a -4.7 b -3.8 c |
0.0 a -4.2 b -2.9 c |
0.0 a -2.7 b -1.7 c |
0.0 a -3.0 b -1.9 c |
0.0 a -2.4 b -1.3 c |
0.0 a -3.0 b -2.1 c |
0.0 a -2.7 b -2.3 c |
0.0 a -2.5 b -0.5 c |
0.0 a -1.1 b 0.4 c |
0.0 a -2.8 b |
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MP2=FULL | 0.0 a -4.8 b -7.7 c |
0.0 a -4.5 b -3.4 c |
0.0 a -4.0 b -2.5 c |
0.0 a -2.9 b -1.2 c |
0.0 a -2.4 b -1.2 c |
0.0 a -2.7 b -1.6 c |
0.0 a -2.3 b |
0.0 a -2.6 b -2.2 c |
0.0 a -2.6 b |
0.0 a -3.0 b |
0.0 a -2.8 b -0.8 c |
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MP3 | 0.0 a -6.7 b -7.0 c |
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MP3=FULL | 0.0 a -6.5 b -6.6 c |
0.0 a -5.1 b -4.9 c |
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MP4 | 0.0 a -4.3 b -3.9 c |
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B2PLYP | 0.0 a -6.4 b -6.2 c |
0.0 a -3.9 b |
0.0 a -4.3 b -3.7 c |
0.0 a -4.5 b |
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Configuration interaction | CID | 0.0 a -6.8 b -7.3 c |
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CISD | 0.0 a -6.7 b -7.2 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -5.1 b -9.2 c |
0.0 a -5.5 b -5.6 c |
0.0 a -5.1 b -5.0 c |
0.0 a -4.1 b -3.9 c |
0.0 a -3.9 b -4.2 c |
0.0 a -4.3 b -4.6 c |
0.0 a -3.8 b |
0.0 a -4.2 b |
0.0 a -4.5 b |
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Coupled Cluster | CCD | 0.0 a -5.6 b -6.0 c |
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CCSD | 0.0 a -5.5 b |
0.0 a -3.8 b |
0.0 a -4.2 b |
0.0 a -4.4 b |
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CCSD=FULL | 0.0 a -5.3 b |
0.0 a -3.7 b |
0.0 a -4.4 b |
0.0 a -4.8 b |
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CCSD(T) | 0.0 a -4.8 b -4.8 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 | cc-pV(T+d)Z | 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 -10.2 b -15.3 c |
0.0 a -9.4 b -12.8 c |
0.0 a -10.5 b -14.0 c |
0.0 a -8.6 b -10.7 c |
0.0 a -12.4 b -16.1 c |
0.0 a -11.4 b -14.9 c |
0.0 a -7.3 b -8.9 c |
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density functional | B1B95 | 0.0 a -5.6 b -7.6 c |
0.0 a -6.6 b -7.1 c |
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B3LYP | 0.0 a -5.6 b -9.6 c |
0.0 a -6.1 b -8.2 c |
0.0 a -5.9 b -8.5 c |
0.0 a -5.6 b -6.6 c |
0.0 a -6.4 b -8.4 c |
0.0 a -6.2 b -8.1 c |
0.0 a -5.0 b -4.8 c |
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PBEPBE | 0.0 a -4.2 b -2.8 c |
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Moller Plesset perturbation | MP2 | 0.0 a -1.7 b -4.1 c |
0.0 a -2.3 b -2.9 c |
0.0 a -2.3 b -4.1 c |
0.0 a -2.4 b -2.5 c |
0.0 a -4.2 b -4.5 c |
0.0 a -3.1 b -4.4 c |
0.0 a -2.7 b -0.2 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 -0.6 b 2.1 c |
0.0 a -1.9 b -1.6 c |
0.0 a -1.7 b -0.1 c |
0.0 a 1.9 b 1.9 c |
|
MP2FC// B3LYP/6-31G* | 0.0 a -1.4 b 1.5 c |
0.0 a -2.4 b -2.0 c |
0.0 a -2.3 b -0.5 c |
0.0 a -0.2 b 0.8 c |
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MP2FC// MP2FC/6-31G* | 0.0 a -2.4 b -2.1 c |
0.0 a -2.2 b -0.3 c |
0.0 a -0.2 b 0.9 c |
0.0 a -2.2 b 0.5 c |
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MP4// HF/6-31G* | 0.0 a -0.4 b 1.5 c |
0.0 a -2.9 b -3.7 c |
0.0 a -1.6 b -0.8 c |
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MP4// B3LYP/6-31G* | 0.0 a -2.0 b -2.3 c |
0.0 a -1.9 b -1.0 c |
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MP4// MP2/6-31G* | 0.0 a -1.8 b -0.8 c |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -3.7 b -4.8 c |
0.0 a -3.8 b -3.9 c |
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CCSD(T)// HF/6-31G* | 0.0 a -2.8 b -3.8 c |
0.0 a -2.9 b -2.7 c |
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CCSD// B3LYP/6-31G* | 0.0 a -3.2 b -2.2 c |
0.0 a -3.9 b -5.0 c |
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CCSD(T)// B3LYP/6-31G* | 0.0 a -2.2 b -0.9 c |
0.0 a -3.1 b -4.0 c |
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CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a -3.4 b -3.0 c |
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CCSD// MP2FC/6-31G* | 0.0 a -3.8 b -5.0 c |
0.0 a -3.9 b -3.9 c |
0.0 a -1.6 b -2.4 c |
0.0 a -4.0 b -3.2 c |
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CCSD(T)// MP2FC/6-31G* | 0.0 a -3.1 b -4.1 c |
0.0 a -3.0 b -2.7 c |
0.0 a -0.6 b -1.2 c |
0.0 a -3.1 b -1.9 c |