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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 | C5H12 | 78784 | Butane, 2-methyl- | 15.3 | ![]() |
b | C5H12 | 109660 | Pentane | 20.1 | ![]() |
c | C5H12 | 463821 | Propane, 2,2-dimethyl- | 0.0 | ![]() |
composite | G3B3 | 21.3 b 0.0 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.9 a 3.1 b 0.0 c |
14.1 a 16.2 b 0.0 c |
14.1 a 16.2 b 0.0 c |
8.4 a 7.0 b 0.0 c |
7.3 a 4.7 b 0.0 c |
7.4 a 5.0 b 0.0 c |
7.9 a 5.7 b 0.0 c |
8.0 a 5.6 b 0.0 c |
7.8 a 5.6 b 0.0 c |
7.0 a 4.3 b 0.0 c |
7.4 a 5.0 b 0.0 c |
7.9 a 5.5 b 0.0 c |
7.4 a 4.8 b 0.0 c |
7.0 a 4.1 b 0.0 c |
7.5 a 5.0 b 0.0 c |
6.9 a 4.0 b 0.0 c |
7.0 a 4.1 b 0.0 c |
6.9 a 3.9 b 0.0 c |
density functional | BLYP | 3.4 a 2.2 b 0.0 c |
7.2 a 8.8 b 0.0 c |
7.1 a 8.8 b 0.0 c |
4.7 a 4.3 b 0.0 c |
4.2 a 3.3 b 0.0 c |
4.2 a 3.4 b 0.0 c |
4.9 a 4.0 b 0.0 c |
NC NC |
4.5 a 3.6 b 0.0 c |
5.2 a 4.9 b 0.0 c |
4.0 a 3.1 b 0.0 c |
3.6 a 2.4 b 0.0 c |
5.0 a 4.6 b 0.0 c |
3.6 a 2.4 b 0.0 c |
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B1B95 | 5.2 a 4.3 b 0.0 c |
12.9 a 18.6 b 0.0 c |
12.9 a 18.6 b 0.0 c |
7.4 a 9.2 b 0.0 c |
6.7 a 7.9 b 0.0 c |
6.7 a 8.0 b 0.0 c |
7.3 a 8.9 b 0.0 c |
7.6 a 9.3 b 0.0 c |
7.9 a 9.7 b 0.0 c |
6.8 a 8.2 b 0.0 c |
6.5 a 7.2 b 0.0 c |
7.1 a 8.3 b 0.0 c |
7.2 a 8.9 b 0.0 c |
7.1 a 8.3 b 0.0 c |
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B3LYP | 4.5 a 3.6 b 0.0 c |
9.4 a 12.2 b 0.0 c |
9.4 a 12.2 b 0.0 c |
6.0 a 6.1 b 0.0 c |
5.4 a 4.8 b 0.0 c |
5.4 a 5.1 b 0.0 c |
6.1 a 5.8 b 0.0 c |
5.8 a 5.2 b 0.0 c |
6.0 a 5.9 b 0.0 c |
6.2 a 6.1 b 0.0 c |
6.1 a 6.0 b 0.0 c |
5.9 a 5.6 b 0.0 c |
5.2 a 4.8 b 0.0 c |
5.1 a 4.5 b 0.0 c |
6.2 a 6.3 b 0.0 c |
5.4 a 4.9 b 0.0 c |
5.1 a 4.5 b 0.0 c |
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B3LYPultrafine | 7.0 a 6.3 b 0.0 c |
7.3 a 6.6 b 0.0 c |
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B3PW91 | 4.4 a 2.7 b 0.0 c |
10.7 a 14.3 b 0.0 c |
10.7 a 14.3 b 0.0 c |
6.2 a 6.3 b 0.0 c |
5.6 a 5.3 b 0.0 c |
6.2 a 6.1 b 0.0 c |
6.4 a 6.2 b 0.0 c |
6.5 a 6.8 b 0.0 c |
5.9 a 5.7 b 0.0 c |
5.3 a 4.9 b 0.0 c |
5.2 a 4.8 b 0.0 c |
6.0 a 6.1 b 0.0 c |
5.2 a 4.8 b 0.0 c |
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mPW1PW91 | 5.0 a 4.1 b 0.0 c |
12.0 a 16.8 b 0.0 c |
11.9 a 16.5 b 0.0 c |
7.0 a 8.0 b 0.0 c |
6.4 a 6.8 b 0.0 c |
6.5 a 7.1 b 0.0 c |
7.2 a 8.0 b 0.0 c |
7.4 a 8.0 b 0.0 c |
7.4 a 8.4 b 0.0 c |
6.5 a 7.0 b 0.0 c |
6.3 a 6.7 b 0.0 c |
6.0 a 6.2 b 0.0 c |
6.8 a 7.5 b 0.0 c |
6.0 a 6.2 b 0.0 c |
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M06-2X | 7.6 a 22.5 b 0.0 c |
9.7 a 15.5 b 0.0 c |
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PBEPBE | 4.5 a 4.4 b 0.0 c |
10.3 a 15.1 b 0.0 c |
10.3 a 15.1 b 0.0 c |
6.3 a 8.0 b 0.0 c |
5.7 a 6.8 b 0.0 c |
5.8 a 7.1 b 0.0 c |
6.6 a 8.0 b 0.0 c |
6.4 a 7.5 b 0.0 c |
6.7 a 8.5 b 0.0 c |
6.2 a 7.8 b 0.0 c |
5.5 a 6.8 b 0.0 c |
5.6 a 6.8 b 0.0 c |
6.3 a 8.1 b 0.0 c |
5.6 a 6.8 b 0.0 c |
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PBEPBEultrafine | 7.8 a 8.6 b 0.0 c |
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PBE1PBE | 7.0 a 8.1 b 0.0 c |
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HSEh1PBE | 12.5 a 17.9 b 0.0 c |
7.0 a 8.1 b 0.0 c |
7.8 a 9.4 b 0.0 c |
6.9 a 8.1 b 0.0 c |
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TPSSh | 5.5 a 5.6 b 0.0 c |
6.1 a 6.6 b 0.0 c |
5.7 a 6.1 b 0.0 c |
5.3 a 5.3 b 0.0 c |
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wB97X-D | 13.7 a 20.2 b 0.0 c |
7.5 a 10.5 b 0.0 c |
8.2 a 11.5 b 0.0 c |
8.7 a 12.5 b 0.0 c |
8.2 a 11.5 b 0.0 c |
8.2 a 11.5 b 0.0 c |
6.7 a 9.5 b 0.0 c |
6.7 a 9.7 b 0.0 c |
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B97D3 | 11.9 a 18.7 b 0.0 c |
8.0 a 11.2 b 0.0 c |
8.7 a 12.3 b 0.0 c |
8.7 a 12.4 b 0.0 c |
8.7 a 12.6 b 0.0 c |
8.2 a 11.7 b 0.0 c |
7.5 a 10.8 b 0.0 c |
7.8 a 11.2 b 0.0 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 | 9.3 a 9.4 b 0.0 c |
19.9 a 27.3 b 0.0 c |
19.9 a 27.3 b 0.0 c |
16.4 a 21.3 b 0.0 c |
17.1 a 22.4 b 0.0 c |
16.6 a 21.9 b 0.0 c |
24.6 b 0.0 c |
19.8 a 26.6 b 0.0 c |
18.8 a 25.7 b 0.0 c |
17.9 a 25.0 b 0.0 c |
19.7 a 27.3 b 0.0 c |
17.2 a 23.2 b 0.0 c |
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MP2=FULL | 17.1 a 22.7 b 0.0 c |
18.7 a 25.4 b 0.0 c |
19.1 a 26.3 b 0.0 c |
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MP3 | 13.7 a 16.9 b 0.0 c |
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MP3=FULL | 14.2 a 17.6 b 0.0 c |
15.1 a 19.3 b 0.0 c |
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B2PLYP | 9.8 a 11.4 b 0.0 c |
9.8 a 11.9 b 0.0 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 | 17.8 a 23.8 b 0.0 c |
16.2 b 0.0 c |
18.4 b 0.0 c |
19.3 b 0.0 c |
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Coupled Cluster | CCD | 13.4 a 0.0 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 | 9.8 a 9.4 b 0.0 c |
10.2 a 9.7 b 0.0 c |
8.7 a 7.0 b 0.0 c |
9.0 a 7.0 b 0.0 c |
8.3 a 6.8 b 0.0 c |
8.5 a 7.0 b 0.0 c |
7.0 a 4.2 b 0.0 c |
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density functional | B1B95 | 7.8 a 10.5 b 0.0 c |
8.8 a 11.8 b 0.0 c |
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B3LYP | 7.8 a 9.4 b 0.0 c |
8.5 a 10.3 b 0.0 c |
6.5 a 6.7 b 0.0 c |
7.0 a 7.2 b 0.0 c |
6.3 a 7.1 b 0.0 c |
6.3 a 7.1 b 0.0 c |
5.4 a 4.8 b 0.0 c |
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PBEPBE | 5.9 a 7.2 b 0.0 c |
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Moller Plesset perturbation | MP2 | 19.1 a 26.5 b 0.0 c |
20.7 a 28.5 b 0.0 c |
20.9 a 29.0 b 0.0 c |
22.9 a 31.3 b 0.0 c |
18.1 a 25.8 b 0.0 c |
18.3 a 26.2 b 0.0 c |
17.6 a 24.7 b 0.0 c |
cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 16.7 a 22.1 b 0.0 c |
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MP2FC// B3LYP/6-31G* | 14.7 a 20.5 b 0.0 c |
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MP4// HF/6-31G* | 13.6 a 16.9 b 0.0 c |
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Coupled Cluster | CCSD// HF/6-31G* | 13.3 a 16.3 b 0.0 c |
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CCSD(T)// HF/6-31G* | 14.7 a 18.7 b 0.0 c |
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CCSD(T)//B3LYP/6-31G(2df,p) | 17.4 b 0.0 c |
17.4 b 0.0 c |