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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 |
---|---|---|---|---|---|
a | C5H12 | 463821 | Propane, 2,2-dimethyl- | 0.0 | ![]() |
b | C5H12 | 78784 | Butane, 2-methyl- | 14.2 | ![]() |
c | C5H12 | 109660 | Pentane | 21.1 | ![]() |
semi-empirical | AM1 | 0.0 a -11.0 b -21.8 c |
---|---|---|
PM3 | 0.0 a 6.6 b 5.6 c |
|
MNDOd | 0.0 a -22.6 b -41.1 c |
|
composite | G3 | 0.0 a 17.9 b 24.6 c |
G3B3 | 0.0 a 15.0 b 22.2 c |
|
G3MP2 | 0.0 a 17.6 b 24.4 c |
|
G4 | 0.0 a 15.2 b 22.8 c |
|
CBS-Q | 0.0 a 16.8 b 20.3 c |
|
Group additivity | gaw | -153.0 b |
molecular mechanics | MM3 | 0.0 a 16.4 b 18.4 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 6.0 b 3.2 c |
0.0 a 14.5 b 16.9 c |
0.0 a 14.5 b 16.9 c |
0.0 a 8.8 b 7.5 c |
0.0 a 7.5 b 5.2 c |
0.0 a 7.7 b 5.4 c |
0.0 a 6.2 c |
0.0 a 8.3 b 6.1 c |
0.0 a 8.1 b 6.0 c |
0.0 a 7.0 b 4.5 c |
0.0 a 7.6 b 5.4 c |
0.0 a 8.1 b 5.9 c |
0.0 a 7.5 b 5.0 c |
0.0 a 7.2 b 4.5 c |
0.0 a 7.8 b 5.6 c |
0.0 a 7.1 b 4.3 c |
0.0 a 7.2 b 4.5 c |
NC |
0.0 a 7.1 b 4.3 c |
density functional | LSDA | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
BLYP | 0.0 a 4.0 b 2.6 c |
0.0 a 8.2 b 9.8 c |
0.0 a 8.2 b 9.8 c |
0.0 a 5.5 b 5.1 c |
0.0 a 5.0 b 4.0 c |
0.0 a 5.0 b 4.2 c |
0.0 a 5.8 b 4.9 c |
b c |
0.0 a 5.4 b 4.5 c |
0.0 a 6.0 b 5.6 c |
0.0 a 4.6 b 3.7 c |
0.0 a 6.0 b 5.7 c |
||||||||
B1B95 | 0.0 a 5.4 b 4.6 c |
0.0 a 13.6 b 19.6 c |
0.0 a 13.6 b 19.6 c |
0.0 a 8.0 b 9.9 c |
0.0 a 7.4 b 8.6 c |
0.0 a 7.4 b 8.7 c |
0.0 a 8.1 b 9.7 c |
0.0 a 8.4 b 10.1 c |
0.0 a 8.6 b 10.5 c |
0.0 a 7.4 b 8.8 c |
0.0 a 6.9 b 7.7 c |
0.0 a 7.7 b 9.0 c |
0.0 a 8.0 b 9.9 c |
NC |
0.0 a 7.7 b 9.0 c |
|||||
B3LYP | 0.0 a 5.0 b 4.0 c |
0.0 a 10.4 b 13.2 c |
0.0 a 10.4 b 13.2 c |
0.0 a 6.7 b 6.9 c |
0.0 a 6.1 b 5.6 c |
0.0 a 6.2 b 5.8 c |
0.0 a 6.9 b 6.6 c |
0.0 a 6.7 b 6.1 c |
0.0 a 6.8 b 6.7 c |
0.0 a 6.8 b 6.7 c |
0.0 a 6.9 b 6.8 c |
0.0 a 6.7 b 6.4 c |
0.0 a 5.8 b 5.3 c |
0.0 a 6.0 b 5.4 c |
0.0 a 7.1 b 7.4 c |
0.0 a 6.2 b 5.8 c |
0.0 a 6.0 b 5.4 c |
NC |
||
B3LYPultrafine | 0.0 a 7.1 b 6.4 c |
NC |
0.0 a 7.3 b 6.7 c |
|||||||||||||||||
B3PW91 | 0.0 a 4.9 b 3.1 c |
0.0 a 11.7 b 15.3 c |
0.0 a 11.7 b 15.3 c |
0.0 a 7.0 b 7.2 c |
0.0 a 6.4 b 4.7 c |
0.0 a 6.4 b 6.2 c |
0.0 a 7.1 b 7.0 c |
0.0 a 7.3 b 7.1 c |
0.0 a 7.3 b 7.7 c |
0.0 a 6.6 b 6.4 c |
0.0 a 6.0 b 5.6 c |
0.0 a 6.1 b 5.6 c |
0.0 a 7.0 b 7.2 c |
0.0 a 6.1 b 5.6 c |
||||||
mPW1PW91 | 0.0 a 5.5 b 4.5 c |
0.0 a 13.0 b 17.8 c |
0.0 a 12.9 b 17.6 c |
0.0 a 7.8 b 8.8 c |
0.0 a 7.2 b 7.6 c |
0.0 a 7.3 b 8.0 c |
0.0 a 8.0 b 8.9 c |
0.0 a 8.2 b 8.9 c |
0.0 a 8.2 b 9.3 c |
0.0 a 7.2 b 7.7 c |
0.0 a 6.9 b 7.4 c |
0.0 a 6.8 b 7.1 c |
0.0 a 7.7 b 8.6 c |
0.0 a 6.8 b 7.1 c |
||||||
M06-2X | 0.0 a 9.7 b 23.8 c |
0.0 a 10.8 b 16.6 c |
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PBEPBE | 0.0 a 5.1 b 4.8 c |
0.0 a 11.3 b 16.2 c |
0.0 a 11.3 b 16.2 c |
0.0 a 7.2 b 8.9 c |
0.0 a 6.5 b 7.6 c |
0.0 a 6.6 b 7.9 c |
0.0 a 7.6 b 9.0 c |
0.0 a 7.4 b 8.5 c |
0.0 a 7.6 b 9.4 c |
0.0 a 7.0 b 8.5 c |
0.0 a 6.2 b 7.5 c |
0.0 a 6.5 b 7.6 c |
0.0 a 7.3 b 9.1 c |
0.0 a 6.5 b 7.6 c |
NC |
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PBEPBEultrafine | 0.0 a 7.8 b 8.7 c |
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PBE1PBE | 0.0 a 7.7 b 8.9 c |
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HSEh1PBE | 0.0 a 13.5 b 19.0 c |
0.0 a 7.8 b 9.0 c |
0.0 a 8.7 b 10.3 c |
0.0 a 7.7 b 9.0 c |
||||||||||||||||
TPSSh | 0.0 a 6.3 b 6.3 c |
0.0 a 6.9 b 7.4 c |
0.0 a 6.4 b 6.7 c |
0.0 a 6.0 b 6.0 c |
||||||||||||||||
wB97X-D | 0.0 a 14.9 b 21.5 c |
0.0 a 8.8 b 12.0 c |
0.0 a 9.6 b 13.1 c |
0.0 a 9.9 b 13.9 c |
0.0 a 9.5 b 13.1 c |
0.0 a 9.6 b 13.1 c |
0.0 a 8.2 b 11.3 c |
0.0 a 8.4 b 11.6 c |
||||||||||||
B97D3 | 0.0 a 13.1 b 20.0 c |
0.0 a 8.9 b 12.2 c |
0.0 a 9.7 b 13.4 c |
0.0 a 9.6 b 13.4 c |
0.0 a 9.7 b 13.6 c |
0.0 a 9.3 b 12.8 c |
0.0 a 8.5 b 11.8 c |
0.0 a 8.9 b 12.3 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 9.2 b 9.3 c |
0.0 a 20.3 b 27.9 c |
0.0 a 20.3 b 27.9 c |
0.0 a 16.6 b 21.6 c |
0.0 a 17.4 b 22.9 c |
0.0 a 16.8 b 22.3 c |
0.0 a 24.8 c |
0.0 a 20.1 b 27.2 c |
0.0 a 18.9 b 26.1 c |
0.0 a 18.0 b 25.3 c |
0.0 a 19.7 b 27.5 c |
0.0 a 17.3 b 23.5 c |
b |
NC |
b |
NC |
|||
MP2=FULL | 0.0 a 16.0 b 399.9 c |
0.0 a 17.3 b 23.1 c |
0.0 a 18.8 b 25.7 c |
b |
0.0 a 19.2 b 26.6 c |
NC |
NC |
|||||||||||||
MP3 | 0.0 a 14.0 b 17.3 c |
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MP3=FULL | 0.0 a 14.5 b 18.0 c |
0.0 a 15.2 b 19.6 c |
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B2PLYP | 0.0 a 10.3 b 12.0 c |
0.0 a 10.3 b 12.5 c |
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Configuration interaction | CISD | 0.0 a 10.7 b 11.7 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 18.1 b 24.3 c |
0.0 a 16.6 c |
0.0 a 18.7 c |
0.0 a 19.6 c |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a 13.7 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 | Sadlej_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 | 0.0 a 10.1 b 9.9 c |
0.0 a 10.5 b 10.2 c |
0.0 a 8.9 b 7.4 c |
0.0 a 9.2 b 7.4 c |
0.0 a 8.5 b 7.2 c |
0.0 a 8.7 b 7.4 c |
0.0 a 7.2 b 4.5 c |
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density functional | B1B95 | 0.0 a 8.7 b 11.3 c |
0.0 a 9.7 b 12.7 c |
|||||||
B3LYP | 0.0 a 8.6 b 10.3 c |
0.0 a 9.3 b 11.2 c |
0.0 a 7.3 b 7.6 c |
0.0 a 7.8 b 8.0 c |
0.0 a 7.0 b 7.8 c |
0.0 a 7.0 b 7.8 c |
0.0 a 6.2 b 5.7 c |
|||
PBEPBE | 0.0 a 6.8 b 8.1 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 19.4 b 26.9 c |
0.0 a 21.1 b 29.1 c |
0.0 a 20.9 b 29.1 c |
0.0 a 23.1 b 31.8 c |
0.0 a 18.1 b 25.8 c |
0.0 a 18.3 b 26.2 c |
0.0 a 17.7 b 25.0 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 17.0 b 22.5 c |
||||
MP2FC// B3LYP/6-31G* | 0.0 a 15.6 b 21.4 c |
|||||
MP2FC// MP2FC/6-31G* | NC NC |
0.0 a 22.9 c |
0.0 a 19.6 b 27.9 c |
|||
MP4// HF/6-31G* | 0.0 a 13.9 b 17.3 c |
|||||
MP4// MP2/6-31G* | NC NC |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 13.6 b 16.8 c |
||||
CCSD(T)// HF/6-31G* | 0.0 a 15.0 b 19.2 c |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 18.2 c |
0.0 a 18.2 c |
||||
CCSD// MP2FC/6-31G* | NC NC |
|||||
CCSD(T)// MP2FC/6-31G* | NC NC |