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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 | C(CH3)3 | 1605738 | Tert-butyl radical | 0.0 | ![]() |
b | CH3CHCH2CH3 | 2348552 | 2-Butyl radical | 15.9 | ![]() |
c | CH2CH(CH3)2 | 4630459 | Isobutyl radical | ![]() |
composite | G1 | 0.0 a 16.7 b |
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G2MP2 | 0.0 a 16.4 b |
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G3B3 | 0.0 a 16.0 b 19.2 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 10.9 b 13.9 c |
0.0 a 10.9 b 13.9 c |
0.0 a 12.0 b 21.4 c |
0.0 a 11.6 b 20.4 c |
0.0 a 11.5 b 20.1 c |
0.0 a 10.9 b 18.2 c |
0.0 a 11.1 b 19.0 c |
NC NC |
0.0 a 10.8 b 18.0 c |
0.0 a 11.5 b 19.7 c |
0.0 a 10.7 b 18.4 c |
0.0 a 10.4 b 17.2 c |
0.0 a 10.7 b 18.4 c |
0.0 a 10.6 b 18.2 c |
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ROHF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
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density functional | LSDA | 0.0 a 26.2 b 46.1 c |
0.0 a 24.8 b 42.2 c |
0.0 a 25.4 b 42.3 c |
0.0 a 23.7 b 39.9 c |
0.0 a 23.2 b 40.0 c |
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BLYP | 0.0 a 17.1 b 29.9 c |
0.0 a 17.2 b 29.9 c |
0.0 a 18.9 b 35.9 c |
0.0 a 19.2 b 35.7 c |
0.0 a 18.7 b 35.4 c |
0.0 a 16.9 b 32.3 c |
0.0 a 17.6 b 34.1 c |
0.0 a 17.7 b 34.0 c |
0.0 a 17.0 b 33.5 c |
0.0 a 17.0 b 33.5 c |
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B1B95 | 0.0 a 17.2 b 31.6 c |
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B3LYP | 0.0 a 16.2 b 26.7 c |
0.0 a 16.2 b 26.7 c |
0.0 a 17.8 b 33.2 c |
0.0 a 18.0 b 33.1 c |
0.0 a 17.6 b 32.7 c |
0.0 a 16.0 b 29.8 c |
0.0 a 16.6 b 31.3 c |
0.0 a 18.0 b 32.4 c |
0.0 a 15.8 b 29.8 c |
0.0 a 16.1 b 30.9 c |
0.0 a 15.3 b 28.7 c |
0.0 a 16.1 b 30.9 c |
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B3LYPultrafine | 0.0 a 15.7 b 30.3 c |
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B3PW91 | NC NC |
0.0 a 16.2 b 26.0 c |
0.0 a 16.2 b 26.0 c |
0.0 a 17.8 b 33.4 c |
0.0 a 18.0 b 33.2 c |
0.0 a 17.7 b 33.0 c |
0.0 a 16.3 b 30.3 c |
NC NC |
NC NC |
0.0 a 17.2 b 32.3 c |
NC NC |
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mPW1PW91 | 0.0 a 16.2 b 24.6 c |
0.0 a 32.0 c |
0.0 a 17.7 b 31.9 c |
0.0 a 16.3 b 29.1 c |
0.0 a 16.8 b 30.3 c |
0.0 a 17.3 b 31.4 c |
0.0 a 16.5 b 30.5 c |
0.0 a 16.5 b 30.5 c |
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M06-2X | 0.0 a 18.0 b 24.0 c |
0.0 a 18.2 b |
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PBEPBE | 0.0 a 18.7 b 34.6 c |
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PBE1PBE | 0.0 a 18.3 b 32.2 c |
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HSEh1PBE | 0.0 a 16.7 b 24.8 c |
0.0 a 18.5 b 32.2 c |
0.0 a 16.8 b 29.2 c |
0.0 a 17.0 b 30.4 c |
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TPSSh | 0.0 a 17.3 b 31.1 c |
0.0 a 15.8 b 28.2 c |
0.0 a 17.3 b 30.8 c |
0.0 a 16.1 b 29.7 c |
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wB97X-D | 0.0 a 16.1 b 23.2 c |
0.0 a 18.1 b 30.3 c |
0.0 a 16.5 b 27.2 c |
0.0 a 17.2 b 28.3 c |
0.0 a 16.5 b 27.7 c |
0.0 a 16.5 b 27.2 c |
0.0 a 16.5 b 28.2 c |
0.0 a 16.3 b 27.8 c |
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B97D3 | 0.0 a 18.0 b 26.7 c |
0.0 a 20.4 b 34.1 c |
0.0 a 18.6 b 31.5 c |
0.0 a 19.6 b 33.1 c |
0.0 a 18.9 b 32.4 c |
0.0 a 18.6 b 32.2 c |
0.0 a 19.0 b 33.5 c |
0.0 a 18.6 b 32.8 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 | ||
Moller Plesset perturbation | MP2 | NC NC |
0.0 a 15.7 b 15.5 c |
0.0 a 15.7 b 15.5 c |
0.0 a 17.6 b 22.1 c |
0.0 a 17.3 b 21.9 c |
0.0 a 16.7 b 20.8 c |
0.0 a 16.9 b 19.5 c |
NC NC |
0.0 a 16.9 b 19.8 c |
0.0 a 16.4 b 17.3 c |
0.0 a 15.5 b 16.0 c |
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MP2=FULL | 0.0 a 15.8 b 15.5 c |
0.0 a 17.5 b 22.0 c |
0.0 a 16.9 b 20.9 c |
0.0 a 16.7 b 18.4 c |
0.0 a 17.1 b 19.7 c |
NC NC |
0.0 a 16.2 b 19.3 c |
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PMP2 | 0.0 a 16.5 b 18.6 c |
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MP3=FULL | 0.0 a 16.5 b 23.1 c |
0.0 a 15.4 b 19.4 c |
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B2PLYP | 0.0 a 17.6 b 28.5 c |
0.0 a 15.8 b 25.9 c |
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Configuration interaction | CID | 0.0 a 14.9 b 21.8 c |
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CISD | 0.0 a 15.1 b 22.2 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 15.1 b 16.7 c |
0.0 a 16.3 b 23.7 c |
0.0 a 15.7 b 21.4 c |
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Coupled Cluster | CCD | 0.0 a 22.4 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 9.4 b 15.2 c |
0.0 a 9.6 b 13.9 c |
0.0 a 11.4 b 19.2 c |
0.0 a 11.1 b 17.6 c |
0.0 a 10.9 b 18.4 c |
0.0 a 11.0 b 18.5 c |
0.0 a 10.6 b 18.3 c |
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density functional | B1B95 | 0.0 a 14.0 b 26.3 c |
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B3LYP | 0.0 a 12.5 b 23.8 c |
0.0 a 13.3 b 23.1 c |
0.0 a 15.4 b 28.4 c |
0.0 a 15.7 b 27.3 c |
0.0 a 15.5 b 28.6 c |
0.0 a 15.4 b 28.6 c |
0.0 a 15.9 b 30.4 c |
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PBEPBE | 0.0 a 18.4 b 34.1 c |
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Moller Plesset perturbation | MP2 | 0.0 a 14.7 b 13.8 c |
0.0 a 14.9 b 14.2 c |
0.0 a 16.7 b 16.5 c |
0.0 a 17.4 b 16.9 c |
0.0 a 15.3 b 14.4 c |
0.0 a 15.4 b 14.4 c |
0.0 a 15.5 b 18.0 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 16.4 b 17.5 c |
0.0 a 15.4 b 18.2 c |
0.0 a 15.0 b 21.6 c |
0.0 a 13.7 b 22.6 c |
0.0 a 15.0 b 21.6 c |
MP2FC// B3LYP/6-31G* | 0.0 a 16.3 b 18.1 c |
0.0 a 15.4 b 19.0 c |
0.0 a 15.1 b 18.0 c |
0.0 a 14.9 b 15.2 c |
0.0 a 15.1 b 18.0 c |
|
MP4// HF/6-31G* | NC NC |
0.0 a 14.6 b 19.7 c |
NC NC |
0.0 a 14.8 b 18.4 c |
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MP4// B3LYP/6-31G* | NC NC |
NC NC |
0.0 a 14.9 b 19.2 c |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 14.5 b 19.8 c |
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CCSD(T)// HF/6-31G* | 0.0 a 15.3 b 20.0 c |
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CCSD// B3LYP/6-31G* | 0.0 a 19.7 c |
0.0 a 14.5 b 20.5 c |
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CCSD(T)// B3LYP/6-31G* | 0.0 a 15.3 b 20.6 c |