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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 | CH3CHCl2 | 75343 | Ethane, 1,1-dichloro- | 0.3 | ![]() |
b | CH2ClCH2Cl | 107062 | Ethane, 1,2-dichloro- | 0.0 | ![]() |
composite | G3B3 | -8.9 a 0.0 b |
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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.8 a 0.0 b |
19.3 a 0.0 b |
12.3 a 0.0 b |
19.5 a 0.0 b |
11.9 a 0.0 b |
11.6 a 0.0 b |
11.5 a 0.0 b |
11.8 a 0.0 b |
11.5 a 0.0 b |
10.4 a 0.0 b |
9.1 a 0.0 b |
12.4 a 0.0 b |
10.2 a 0.0 b |
2.7 a 0.0 b |
11.1 a 0.0 b |
10.7 a 0.0 b |
10.7 a 0.0 b |
density functional | BLYP | -3.1 a 0.0 b |
7.4 a 0.0 b |
3.9 a 0.0 b |
6.5 a 0.0 b |
2.9 a 0.0 b |
2.4 a 0.0 b |
1.8 a 0.0 b |
2.2 a 0.0 b |
1.7 a 0.0 b |
1.4 a 0.0 b |
-0.0 a 0.0 b |
1.3 a 0.0 b |
1.3 a 0.0 b |
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B1B95 | 18.8 a 0.0 b |
3.4 a 0.0 b |
6.1 a 0.0 b |
3.1 a 0.0 b |
2.3 a 0.0 b |
1.8 a 0.0 b |
2.0 a 0.0 b |
1.3 a 0.0 b |
1.4 a 0.0 b |
-0.2 a 0.0 b |
1.5 a 0.0 b |
1.0 a 0.0 b |
-4.1 a 0.0 b |
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B3LYP | -0.3 a 0.0 b |
8.8 a 0.0 b |
5.3 a 0.0 b |
8.4 a 0.0 b |
-2.4 a 0.0 b |
3.9 a 0.0 b |
3.4 a 0.0 b |
3.7 a 0.0 b |
3.2 a 0.0 b |
2.8 a 0.0 b |
1.7 a 0.0 b |
3.8 a 0.0 b |
-3.8 a 0.0 b |
2.7 a 0.0 b |
2.9 a 0.0 b |
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B3LYPultrafine | 4.5 a 0.0 b |
2.8 a 0.0 b |
3.0 a 0.0 b |
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B3PW91 | 0.0 a 0.0 b |
6.8 a 0.0 b |
4.1 a 0.0 b |
6.7 a 0.0 b |
3.5 a 0.0 b |
2.9 a 0.0 b |
2.5 a 0.0 b |
2.5 a 0.0 b |
1.8 a 0.0 b |
2.1 a 0.0 b |
0.5 a 0.0 b |
1.8 a 0.0 b |
1.6 a 0.0 b |
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mPW1PW91 | 0.4 a 0.0 b |
6.7 a 0.0 b |
4.1 a 0.0 b |
7.0 a 0.0 b |
3.6 a 0.0 b |
3.0 a 0.0 b |
2.5 a 0.0 b |
2.6 a 0.0 b |
1.9 a 0.0 b |
2.2 a 0.0 b |
0.5 a 0.0 b |
1.8 a 0.0 b |
1.6 a 0.0 b |
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M06-2X | 2.2 a 0.0 b |
2.2 a 0.0 b |
-3.8 a 0.0 b |
-3.6 a 0.0 b |
-3.5 a 0.0 b |
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PBEPBE | -3.4 a 0.0 b |
3.3 a 0.0 b |
1.2 a 0.0 b |
3.0 a 0.0 b |
0.6 a 0.0 b |
0.0 a 0.0 b |
-0.7 a 0.0 b |
-0.5 a 0.0 b |
-1.2 a 0.0 b |
-0.8 a 0.0 b |
-2.6 a 0.0 b |
-1.2 a 0.0 b |
-1.5 a 0.0 b |
-1.0 a 0.0 b |
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PBEPBEultrafine | 0.7 a 0.0 b |
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PBE1PBE | 3.0 a 0.0 b |
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HSEh1PBE | 6.2 a 0.0 b |
3.1 a 0.0 b |
2.0 a 0.0 b |
1.3 a 0.0 b |
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TPSSh | -2.8 a 0.0 b |
3.6 a 0.0 b |
3.3 a 0.0 b |
3.1 a 0.0 b |
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wB97X-D | 5.0 a 0.0 b |
-1.9 a 0.0 b |
3.0 a 0.0 b |
2.2 a 0.0 b |
3.4 a 0.0 b |
3.0 a 0.0 b |
-3.3 a 0.0 b |
2.4 a 0.0 b |
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B97D3 | 5.5 a 0.0 b |
1.2 a 0.0 b |
0.1 a 0.0 b |
-0.3 a 0.0 b |
-1.5 a 0.0 b |
0.6 a 0.0 b |
-0.3 a 0.0 b |
-0.1 a 0.0 b |
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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 | ||
Moller Plesset perturbation | MP2 | -0.3 a 0.0 b |
8.3 a 0.0 b |
3.1 a 0.0 b |
7.6 a 0.0 b |
-6.0 a 0.0 b |
-0.2 a 0.0 b |
-1.3 a 0.0 b |
-0.8 a 0.0 b |
-1.7 a 0.0 b |
-0.2 a 0.0 b |
-2.3 a 0.0 b |
-1.8 a 0.0 b |
-2.5 a 0.0 b |
-7.3 a 0.0 b |
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MP2=FULL | 8.2 a 0.0 b |
-0.1 a 0.0 b |
-0.6 a 0.0 b |
-2.6 a 0.0 b |
-1.6 a 0.0 b |
-1.1 a 0.0 b |
-7.9 a 0.0 b |
-2.4 a 0.0 b |
-7.5 a 0.0 b |
-7.2 a 0.0 b |
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MP3 | 4.0 a 0.0 b |
15.5 a 0.0 b |
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MP3=FULL | 3.7 a 0.0 b |
1.6 a 0.0 b |
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MP4 | 0.4 a 0.0 b |
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B2PLYP | 3.2 a 0.0 b |
-4.8 a 0.0 b |
1.3 a 0.0 b |
1.5 a 0.0 b |
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Configuration interaction | CID | 5.6 a 0.0 b |
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CISD | 5.4 a 0.0 b |
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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 | 11.3 a 0.0 b |
3.0 a 0.0 b |
2.0 a 0.0 b |
-3.7 a 0.0 b |
-3.4 a 0.0 b |
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Coupled Cluster | CCD | 3.5 a 0.0 b |
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CCSD | -3.0 a 0.0 b |
-3.2 a 0.0 b |
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CCSD=FULL | -3.2 a 0.0 b |
-3.4 a 0.0 b |
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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 | 20.0 a 0.0 b |
13.3 a 0.0 b |
19.6 a 0.0 b |
12.4 a 0.0 b |
20.4 a 0.0 b |
19.1 a 0.0 b |
10.1 a 0.0 b |
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density functional | B1B95 | 5.7 a 0.0 b |
3.2 a 0.0 b |
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B3LYP | 9.3 a 0.0 b |
6.0 a 0.0 b |
8.2 a 0.0 b |
4.4 a 0.0 b |
7.6 a 0.0 b |
7.2 a 0.0 b |
2.3 a 0.0 b |
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PBEPBE | -1.6 a 0.0 b |
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Moller Plesset perturbation | MP2 | 6.3 a 0.0 b |
1.5 a 0.0 b |
5.6 a 0.0 b |
-1.1 a 0.0 b |
4.8 a 0.0 b |
3.8 a 0.0 b |
-1.9 a 0.0 b |