Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CH(CH3)CH3 | 75285 | Isobutane | 0.0 | |
b | CH3CH2CH2CH3 | 106978 | Butane | 7.9 |
composite | G3B3 | 0.0 a 9.6 b |
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G4 | 0.0 a 9.9 b |
|
CBS-Q | 0.0 a 8.2 b |
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 1.7 b |
0.0 a 6.2 b |
0.0 a 6.2 b |
0.0 a 3.3 b |
0.0 a 2.5 b |
0.0 a 2.7 b |
0.0 a 3.0 b |
0.0 a 2.8 b |
0.0 a 2.9 b |
0.0 a 2.4 b |
0.0 a 2.9 b |
0.0 a 3.0 b |
0.0 a 2.6 b |
0.0 a 2.5 b |
0.0 a 2.8 b |
0.0 a 2.4 b |
0.0 a 2.5 b |
0.0 a 2.4 b |
density functional | BLYP | 0.0 a 2.0 b |
0.0 a 5.1 b |
0.0 a 5.1 b |
0.0 a 3.3 b |
0.0 a 3.0 b |
0.0 a 3.1 b |
0.0 a 3.4 b |
0.0 a 3.0 b |
0.0 a 3.3 b |
0.0 a 3.4 b |
0.0 a 3.3 b |
0.0 a 3.0 b |
0.0 a 3.7 b |
0.0 a 2.9 b |
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B1B95 | 0.0 a -2.6 b |
0.0 a 7.9 b |
0.0 a 7.9 b |
0.0 a 6.2 b |
0.0 a 4.3 b |
0.0 a 38.8 b |
0.0 a 4.7 b |
0.0 a 37.7 b |
0.0 a 5.3 b |
0.0 a 3.3 b |
0.0 a 3.0 b |
0.0 a 4.6 b |
0.0 a 4.9 b |
0.0 a 4.8 b |
0.0 a 4.6 b |
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B3LYP | 0.0 a 2.4 b |
0.0 a 6.1 b |
0.0 a 6.1 b |
0.0 a 3.8 b |
0.0 a 3.4 b |
0.0 a 3.5 b |
0.0 a 3.8 b |
0.0 a 3.6 b |
0.0 a 3.8 b |
0.0 a 3.7 b |
0.0 a 4.0 b |
0.0 a 3.8 b |
0.0 a 3.5 b |
0.0 a 4.0 b |
0.0 a 3.7 b |
0.0 a 3.4 b |
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B3LYPultrafine | 0.0 a 3.2 b |
0.0 a 3.3 b |
0.0 a 3.5 b |
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B3PW91 | 0.0 a 2.1 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a 3.8 b |
0.0 a 3.4 b |
0.0 a 3.6 b |
0.0 a 4.0 b |
0.0 a 3.8 b |
0.0 a 4.0 b |
0.0 a 3.6 b |
0.0 a 3.6 b |
0.0 a 3.5 b |
0.0 a 3.9 b |
0.0 a 3.7 b |
0.0 a 3.4 b |
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mPW1PW91 | 0.0 a 2.5 b |
0.0 a 3.4 b |
0.0 a 7.6 b |
0.0 a 4.4 b |
0.0 a -0.1 b |
0.0 a 0.0 b |
0.0 a 0.6 b |
0.0 a 0.4 b |
0.0 a 4.6 b |
0.0 a 4.1 b |
0.0 a -0.1 b |
0.0 a 0.1 b |
0.0 a 4.4 b |
0.0 a 4.0 b |
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M06-2X | 0.0 a 15.4 b |
0.0 a 8.4 b |
0.0 a 9.0 b |
0.0 a 9.0 b |
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PBEPBE | 0.0 a 2.8 b |
0.0 a 7.5 b |
0.0 a 7.5 b |
0.0 a 4.7 b |
0.0 a 4.3 b |
0.0 a 4.5 b |
0.0 a 4.9 b |
0.0 a 4.6 b |
0.0 a 5.0 b |
0.0 a 4.6 b |
0.0 a 5.2 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 5.0 b |
0.0 a 4.8 b |
0.0 a 4.6 b |
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PBEPBEultrafine | 0.0 a 4.0 b |
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PBE1PBE | 0.0 a 4.5 b |
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HSEh1PBE | 0.0 a 8.0 b |
0.0 a 4.4 b |
0.0 a 5.0 b |
0.0 a 4.6 b |
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TPSSh | 0.0 a 3.7 b |
0.0 a 4.2 b |
0.0 a 3.8 b |
0.0 a 3.7 b |
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wB97X-D | 0.0 a 8.2 b |
0.0 a 6.1 b |
0.0 a 6.7 b |
0.0 a 6.9 b |
0.0 a 6.6 b |
0.0 a 6.7 b |
0.0 a 6.7 b |
0.0 a 6.8 b |
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B97D3 | 0.0 a 8.7 b |
0.0 a 5.6 b |
0.0 a 6.2 b |
0.0 a 6.1 b |
0.0 a 6.4 b |
0.0 a 6.0 b |
0.0 a 5.8 b |
0.0 a 6.0 b |
|||||||||||
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 3.6 b |
0.0 a 9.6 b |
0.0 a 9.6 b |
0.0 a 7.7 b |
0.0 a 8.2 b |
0.0 a 8.0 b |
0.0 a 9.5 b |
0.0 a 9.3 b |
0.0 a 9.1 b |
0.0 a 9.8 b |
0.0 a 8.4 b |
0.0 a 8.8 b |
0.0 a 9.8 b |
0.0 a 9.2 b |
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MP2=FULL | 0.0 a 3.6 b |
0.0 a 9.7 b |
0.0 a 8.4 b |
0.0 a 8.2 b |
0.0 a 9.3 b |
0.0 a 9.7 b |
0.0 a 9.5 b |
0.0 a 10.7 b |
0.0 a 8.6 b |
0.0 a 9.5 b |
0.0 a 10.0 b |
||||||||
MP3 | 0.0 a 6.5 b |
0.0 a -8.0 b |
|||||||||||||||||
MP3=FULL | 0.0 a 6.8 b |
0.0 a 7.3 b |
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B2PLYP | 0.0 a 5.2 b |
0.0 a 5.8 b |
0.0 a 5.6 b |
0.0 a 5.5 b |
0.0 a 5.7 b |
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B2PLYP=FULL | 0.0 a 7.6 b |
0.0 a 5.2 b |
0.0 a 5.9 b |
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Configuration interaction | CID | 0.0 a 5.6 b |
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CISD | 0.0 a 5.6 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 8.5 b |
0.0 a 6.4 b |
0.0 a 6.1 b |
0.0 a 6.9 b |
0.0 a 7.4 b |
0.0 a 7.2 b |
0.0 a 6.9 b |
0.0 a 6.5 b |
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Coupled Cluster | CCD | 0.0 a 6.3 b |
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CCSD | 0.0 a 6.4 b |
0.0 a 6.8 b |
0.0 a 6.5 b |
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CCSD=FULL | 0.0 a 6.7 b |
0.0 a 8.5 b |
0.0 a 7.1 b |
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CCSD(T) | 0.0 a 7.0 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 | 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 4.3 b |
0.0 a 4.5 b |
0.0 a 3.3 b |
0.0 a 3.4 b |
0.0 a 3.3 b |
0.0 a 3.3 b |
0.0 a 2.5 b |
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density functional | B1B95 | 0.0 a 5.3 b |
0.0 a 5.9 b |
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B3LYP | 0.0 a 5.2 b |
0.0 a 5.6 b |
0.0 a 4.1 b |
0.0 a 4.3 b |
0.0 a 4.3 b |
0.0 a 4.3 b |
0.0 a 3.6 b |
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PBEPBE | 0.0 a 4.8 b |
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Moller Plesset perturbation | MP2 | 0.0 a 9.1 b |
0.0 a 10.1 b |
0.0 a 9.9 b |
0.0 a 11.0 b |
0.0 a 9.3 b |
0.0 a 9.5 b |
0.0 a 9.2 b |