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 | CH3CHBrCH3 | 75263 | i-propyl bromide | ||
b | CH3CH2CH2Br | 106945 | n-propyl bromide |
composite | G3B3 | 0.0 a 13.7 b |
---|---|---|
G4 | 0.0 a 13.7 b |
|
CBS-Q | 0.0 a 14.5 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 2.5 b |
0.0 a 9.6 b |
0.0 a 8.3 b |
0.0 a 14.1 b |
0.0 a 9.3 b |
0.0 a 9.4 b |
0.0 a 12.8 b |
0.0 a 6.3 b |
0.0 a 6.6 b |
0.0 a 7.6 b |
0.0 a 6.6 b |
0.0 a 7.7 b |
0.0 a 6.1 b |
0.0 a 6.2 b |
||
ROHF | 0.0 a 9.6 b |
0.0 a 8.3 b |
0.0 a 14.1 b |
0.0 a 9.3 b |
0.0 a 9.4 b |
0.0 a 12.5 b |
0.0 a 6.3 b |
0.0 a 6.6 b |
0.0 a 7.7 b |
0.0 a 6.1 b |
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density functional | BLYP | 0.0 a 3.7 b |
0.0 a 11.1 b |
0.0 a 10.9 b |
0.0 a 15.2 b |
0.0 a 11.8 b |
0.0 a 11.8 b |
0.0 a 15.0 b |
0.0 a 8.8 b |
0.0 a 9.0 b |
0.0 a 10.0 b |
0.0 a 9.4 b |
0.0 a 8.4 b |
||||
B1B95 | 0.0 a 3.5 b |
0.0 a 12.5 b |
0.0 a 17.2 b |
0.0 a 12.2 b |
0.0 a 12.2 b |
0.0 a 15.7 b |
0.0 a 9.4 b |
0.0 a 9.7 b |
0.0 a 10.3 b |
0.0 a 9.9 b |
0.0 a 8.9 b |
0.0 a 9.0 b |
|||||
B3LYP | 0.0 a 3.7 b |
0.0 a 11.6 b |
0.0 a 11.0 b |
0.0 a 15.6 b |
0.0 a 11.6 b |
0.0 a 11.7 b |
0.0 a 14.9 b |
0.0 a 8.6 b |
0.0 a 8.9 b |
0.0 a 9.8 b |
0.0 a 8.8 b |
0.0 a 9.2 b |
0.0 a 8.3 b |
0.0 a 8.4 b |
|||
B3LYPultrafine | 0.0 a 11.5 b |
0.0 a 8.3 b |
|||||||||||||||
B3PW91 | 0.0 a 3.3 b |
0.0 a 12.5 b |
0.0 a 11.5 b |
0.0 a 16.3 b |
0.0 a 11.6 b |
0.0 a 11.7 b |
0.0 a 15.0 b |
0.0 a 8.8 b |
0.0 a 9.1 b |
0.0 a 9.8 b |
0.0 a 9.4 b |
0.0 a 8.3 b |
|||||
mPW1PW91 | 0.0 a 3.6 b |
0.0 a 13.1 b |
0.0 a 12.0 b |
0.0 a 16.8 b |
0.0 a 11.9 b |
0.0 a 12.1 b |
0.0 a 15.3 b |
0.0 a 9.0 b |
0.0 a 9.4 b |
0.0 a 9.8 b |
0.0 a 8.5 b |
||||||
M06-2X | 0.0 a 16.6 b |
0.0 a 16.2 b |
0.0 a 19.9 b |
0.0 a 15.3 b |
0.0 a 15.4 b |
0.0 a 11.1 b |
0.0 a 11.3 b |
0.0 a 12.2 b |
0.0 a 11.7 b |
0.0 a 10.4 b |
|||||||
PBEPBE | 0.0 a 4.1 b |
0.0 a 13.6 b |
0.0 a 12.9 b |
0.0 a 17.3 b |
0.0 a 12.9 b |
0.0 a 13.0 b |
0.0 a 16.4 b |
0.0 a 10.2 b |
0.0 a 10.5 b |
0.0 a 11.0 b |
0.0 a 10.6 b |
0.0 a 9.7 b |
|||||
HSEh1PBE | 0.0 a 4.0 b |
0.0 a 13.6 b |
0.0 a 12.5 b |
0.0 a 17.4 b |
0.0 a 12.5 b |
0.0 a 12.6 b |
0.0 a 9.7 b |
0.0 a 10.0 b |
0.0 a 10.7 b |
0.0 a 10.4 b |
0.0 a 9.2 b |
||||||
TPSSh | 0.0 a 11.7 b |
0.0 a 15.0 b |
0.0 a 9.7 b |
0.0 a 8.3 b |
|||||||||||||
wB97X-D | 0.0 a 11.2 b |
0.0 a 11.9 b |
0.0 a 15.5 b |
0.0 a 9.4 b |
0.0 a 9.2 b |
0.0 a 15.5 b |
0.0 a 8.7 b |
0.0 a 8.8 b |
|||||||||
B97D3 | 0.0 a 14.1 b |
0.0 a 14.3 b |
0.0 a 17.7 b |
0.0 a 11.7 b |
0.0 a 11.5 b |
0.0 a 11.5 b |
0.0 a 11.1 b |
0.0 a 11.2 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 4.2 b |
0.0 a 12.1 b |
0.0 a 14.5 b |
0.0 a 16.4 b |
0.0 a 15.5 b |
0.0 a 15.1 b |
0.0 a 19.3 b |
0.0 a 13.1 b |
0.0 a 12.6 b |
0.0 a 14.4 b |
0.0 a 13.5 b |
0.0 a 12.7 b |
0.0 a 13.2 b |
0.0 a 15.1 b |
||
MP2=FULL | 0.0 a 4.2 b |
0.0 a 12.2 b |
0.0 a 14.7 b |
0.0 a 16.8 b |
0.0 a 16.1 b |
0.0 a 15.7 b |
0.0 a 20.1 b |
0.0 a 13.5 b |
0.0 a 12.9 b |
0.0 a 16.9 b |
0.0 a 13.0 b |
0.0 a 14.5 b |
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MP3 | 0.0 a 13.0 b |
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MP3=FULL | 0.0 a 13.5 b |
||||||||||||||||
MP4 | 0.0 a 12.0 b |
0.0 a 14.9 b |
0.0 a 11.8 b |
||||||||||||||
Configuration interaction | CID | 0.0 a 11.0 b |
0.0 a 11.6 b |
0.0 a 15.3 b |
0.0 a 12.2 b |
0.0 a 9.3 b |
|||||||||||
CISD | 0.0 a 11.1 b |
0.0 a 11.6 b |
0.0 a 15.5 b |
0.0 a 12.4 b |
0.0 a 9.4 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-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 11.3 b |
0.0 a 12.1 b |
0.0 a 13.4 b |
0.0 a 12.9 b |
0.0 a 17.0 b |
0.0 a 10.7 b |
0.0 a 10.1 b |
0.0 a 11.7 b |
0.0 a 10.4 b |
|||||||
QCISD(T) | 0.0 a 14.3 b |
0.0 a 11.3 b |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a 11.1 b |
0.0 a 12.1 b |
0.0 a 15.2 b |
0.0 a 13.0 b |
0.0 a 12.5 b |
0.0 a 16.5 b |
0.0 a 10.3 b |
0.0 a 9.7 b |
0.0 a 11.4 b |
0.0 a 10.0 b |
||||||
CCSD | 0.0 a 13.2 b |
0.0 a 10.3 b |
|||||||||||||||
CCSD(T) | 0.0 a 14.2 b |
0.0 a 11.2 b |
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CCSD(T)=FULL | 0.0 a 14.8 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-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 6.4 b |
0.0 a 7.6 b |
0.0 a 8.1 b |
0.0 a 8.1 b |
0.0 a 6.3 b |
||||
density functional | B3LYP | 0.0 a 8.6 b |
0.0 a 9.8 b |
0.0 a 10.0 b |
0.0 a 10.7 b |
0.0 a 8.4 b |
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PBEPBE | 0.0 a 9.9 b |
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Moller Plesset perturbation | MP2 | 0.0 a 9.5 b |
0.0 a 12.1 b |
0.0 a 11.0 b |
0.0 a 11.9 b |
0.0 a 13.1 b |