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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 | CH3CHFCH3 | 420268 | 2-Fluoropropane | ![]() |
|
| b | CH2FCH2CH3 | 460139 | 1-Fluoropropane | ![]() |
| composite | G3 | 0.0 a 24.0 b |
|---|---|---|
| CBS-Q | 0.0 a 24.4 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-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 13.0 b |
0.0 a 18.0 b |
0.0 a 18.0 b |
0.0 a 21.6 b |
0.0 a 19.1 b |
0.0 a 19.4 b |
0.0 a 19.7 b |
0.0 a 18.3 b |
0.0 a 18.5 b |
0.0 a 18.8 b |
0.0 a 19.6 b |
0.0 a 18.9 b |
0.0 a 18.3 b |
0.0 a 19.0 b |
0.0 a 19.7 b |
0.0 a 19.2 b |
| density functional | LSDA | 0.0 a 14.3 b |
0.0 a 26.4 b |
0.0 a 26.4 b |
0.0 a 28.3 b |
0.0 a 25.4 b |
0.0 a 25.5 b |
0.0 a 25.2 b |
0.0 a 24.9 b |
0.0 a 25.4 b |
0.0 a 24.5 b |
0.0 a 24.7 b |
0.0 a 24.5 b |
0.0 a 25.0 b |
0.0 a 24.5 b |
0.0 a 24.2 b |
0.0 a 24.4 b |
| BLYP | 0.0 a 13.3 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 23.0 b |
0.0 a 20.4 b |
0.0 a 20.4 b |
0.0 a 20.4 b |
0.0 a 19.5 b |
0.0 a 19.7 b |
0.0 a 19.2 b |
0.0 a 20.0 b |
0.0 a 19.6 b |
0.0 a 19.7 b |
0.0 a 19.5 b |
0.0 a 19.1 b |
0.0 a 19.7 b |
|
| B1B95 | 0.0 a 12.9 b |
0.0 a 20.2 b |
0.0 a 20.2 b |
0.0 a 23.0 b |
0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 20.4 b |
0.0 a 18.8 b |
0.0 a 19.1 b |
0.0 a 19.0 b |
0.0 a 20.1 b |
0.0 a 19.6 b |
0.0 a 18.7 b |
0.0 a 19.6 b |
0.0 a 19.6 b |
0.0 a 19.7 b |
|
| B3LYP | 0.0 a 13.2 b |
0.0 a 19.6 b |
0.0 a 19.6 b |
0.0 a 23.1 b |
0.0 a 20.4 b |
0.0 a 20.5 b |
0.0 a 20.5 b |
0.0 a 19.3 b |
0.0 a 19.6 b |
0.0 a 19.4 b |
0.0 a 20.2 b |
0.0 a 19.7 b |
0.0 a 19.6 b |
0.0 a 19.6 b |
0.0 a 19.4 b |
0.0 a 19.8 b |
|
| B3LYPultrafine | 0.0 a 19.6 b |
0.0 a 20.4 b |
0.0 a 20.5 b |
0.0 a 20.5 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 20.2 b |
0.0 a 19.7 b |
0.0 a 19.6 b |
0.0 a 19.7 b |
0.0 a 19.5 b |
0.0 a 19.9 b |
|||||
| B3PW91 | 0.0 a 13.1 b |
0.0 a 20.0 b |
0.0 a 20.0 b |
0.0 a 22.9 b |
0.0 a 20.2 b |
0.0 a 20.3 b |
0.0 a 20.2 b |
0.0 a 18.9 b |
0.0 a 19.3 b |
0.0 a 19.3 b |
0.0 a 19.9 b |
0.0 a 19.3 b |
0.0 a 19.3 b |
0.0 a 19.3 b |
0.0 a 19.2 b |
0.0 a 19.5 b |
|
| mPW1PW91 | 0.0 a 13.0 b |
0.0 a 19.8 b |
0.0 a 19.8 b |
0.0 a 22.9 b |
0.0 a 20.2 b |
0.0 a 20.3 b |
0.0 a 20.4 b |
0.0 a 19.0 b |
0.0 a 19.4 b |
0.0 a 19.3 b |
0.0 a 20.1 b |
0.0 a 19.5 b |
0.0 a 19.3 b |
0.0 a 19.5 b |
0.0 a 19.5 b |
0.0 a 19.7 b |
|
| M06-2X | 0.0 a 12.7 b |
0.0 a 16.7 b |
0.0 a 16.7 b |
0.0 a 22.8 b |
0.0 a 20.3 b |
0.0 a 20.4 b |
0.0 a 21.0 b |
0.0 a 19.3 b |
0.0 a 19.2 b |
0.0 a 19.3 b |
0.0 a 19.8 b |
0.0 a 18.9 b |
0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 20.1 b |
||
| PBEPBE | 0.0 a 13.2 b |
0.0 a 19.8 b |
0.0 a 19.8 b |
0.0 a 23.4 b |
0.0 a 20.6 b |
0.0 a 20.6 b |
0.0 a 20.8 b |
0.0 a 19.7 b |
0.0 a 20.0 b |
0.0 a 19.4 b |
0.0 a 20.4 b |
0.0 a 19.9 b |
0.0 a 19.9 b |
0.0 a 19.8 b |
0.0 a 19.7 b |
0.0 a 20.1 b |
|
| PBEPBEultrafine | 0.0 a 19.8 b |
0.0 a 20.6 b |
0.0 a 20.6 b |
0.0 a 20.8 b |
0.0 a 19.7 b |
0.0 a 19.4 b |
0.0 a 20.4 b |
0.0 a 20.0 b |
0.0 a 19.9 b |
0.0 a 19.9 b |
0.0 a 19.7 b |
0.0 a 20.1 b |
|||||
| PBE1PBE | 0.0 a 13.1 b |
0.0 a 19.8 b |
0.0 a 19.8 b |
0.0 a 23.1 b |
0.0 a 20.4 b |
0.0 a 20.4 b |
0.0 a 20.6 b |
0.0 a 19.3 b |
0.0 a 19.7 b |
0.0 a 19.5 b |
0.0 a 20.4 b |
0.0 a 19.8 b |
0.0 a 19.6 b |
0.0 a 19.8 b |
0.0 a 19.8 b |
0.0 a 20.0 b |
|
| HSEh1PBE | 0.0 a 13.1 b |
0.0 a 19.9 b |
0.0 a 19.9 b |
0.0 a 23.2 b |
0.0 a 20.5 b |
0.0 a 20.6 b |
0.0 a 20.7 b |
0.0 a 19.4 b |
0.0 a 19.8 b |
0.0 a 19.6 b |
0.0 a 20.4 b |
0.0 a 19.9 b |
0.0 a 19.7 b |
0.0 a 19.8 b |
0.0 a 19.9 b |
0.0 a 20.1 b |
|
| TPSSh | 0.0 a 13.4 b |
0.0 a 18.7 b |
0.0 a 18.7 b |
0.0 a 22.0 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 19.3 b |
0.0 a 18.2 b |
0.0 a 18.5 b |
0.0 a 18.3 b |
0.0 a 19.0 b |
0.0 a 18.5 b |
0.0 a 18.5 b |
0.0 a 18.4 b |
0.0 a 18.3 b |
0.0 a 18.7 b |
|
| wB97X-D | 0.0 a 13.0 b |
0.0 a 20.4 b |
0.0 a 20.4 b |
0.0 a 22.9 b |
0.0 a 20.6 b |
0.0 a 20.7 b |
0.0 a 20.8 b |
0.0 a 19.5 b |
0.0 a 19.8 b |
0.0 a 19.7 b |
0.0 a 20.5 b |
0.0 a 19.8 b |
0.0 a 19.4 b |
0.0 a 19.9 b |
0.0 a 19.7 b |
0.0 a 20.1 b |
|
| B97D3 | 0.0 a 12.8 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 22.4 b |
0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 18.7 b |
0.0 a 19.0 b |
0.0 a 18.6 b |
0.0 a 19.5 b |
0.0 a 18.8 b |
0.0 a 18.8 b |
0.0 a 18.8 b |
0.0 a 18.6 b |
0.0 a 19.0 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a 12.4 b |
0.0 a 19.3 b |
0.0 a 19.3 b |
0.0 a 23.5 b |
0.0 a 22.0 b |
0.0 a 21.1 b |
0.0 a 22.0 b |
0.0 a 20.9 b |
0.0 a 19.5 b |
0.0 a 20.8 b |
0.0 a 21.5 b |
0.0 a 20.6 b |
0.0 a 18.8 b |
0.0 a 20.2 b |
0.0 a 21.1 b |
0.0 a 20.9 b |
| MP2=FULL | 0.0 a 12.4 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 23.5 b |
0.0 a 22.1 b |
0.0 a 21.2 b |
0.0 a 22.2 b |
0.0 a 21.1 b |
0.0 a 19.6 b |
0.0 a 21.3 b |
0.0 a 21.8 b |
0.0 a 20.6 b |
0.0 a 18.9 b |
0.0 a 20.6 b |
0.0 a 21.4 b |
0.0 a 21.7 b |
|
| MP3 | 0.0 a 21.6 b |
0.0 a 21.3 b |
0.0 a 21.1 b |
0.0 a 20.2 b |
0.0 a 18.4 b |
0.0 a 19.8 b |
|||||||||||
| MP3=FULL | 0.0 a 18.6 b |
0.0 a 20.8 b |
0.0 a 23.5 b |
0.0 a 21.7 b |
0.0 a 22.3 b |
0.0 a 22.6 b |
0.0 a 22.4 b |
0.0 a 19.3 b |
0.0 a 21.0 b |
0.0 a 20.2 b |
0.0 a 20.2 b |
0.0 a 21.0 b |
0.0 a 20.9 b |
||||
| MP4 | 0.0 a 21.5 b |
0.0 a 24.5 b |
0.0 a 21.5 b |
0.0 a 22.8 b |
0.0 a 21.9 b |
0.0 a 21.2 b |
0.0 a 21.5 b |
0.0 a 22.4 b |
|||||||||
| MP4=FULL | 0.0 a 19.0 b |
0.0 a 22.6 b |
0.0 a 19.9 b |
0.0 a 19.3 b |
0.0 a 21.8 b |
||||||||||||
| B2PLYP | 0.0 a 13.0 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 23.3 b |
0.0 a 21.0 b |
0.0 a 20.8 b |
0.0 a 21.2 b |
0.0 a 20.0 b |
0.0 a 19.8 b |
0.0 a 20.0 b |
0.0 a 20.8 b |
0.0 a 20.2 b |
0.0 a 19.5 b |
0.0 a 20.1 b |
0.0 a 20.3 b |
0.0 a 20.4 b |
|
| B2PLYP=FULL | 0.0 a 13.0 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 23.3 b |
0.0 a 21.0 b |
0.0 a 20.8 b |
0.0 a 21.3 b |
0.0 a 20.1 b |
0.0 a 19.8 b |
0.0 a 20.1 b |
0.0 a 20.9 b |
0.0 a 20.2 b |
0.0 a 19.6 b |
0.0 a 20.2 b |
0.0 a 20.4 b |
0.0 a 20.6 b |
|
| B2PLYP=FULLultrafine | 0.0 a 13.0 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 23.3 b |
0.0 a 20.9 b |
0.0 a 21.3 b |
0.0 a 20.1 b |
0.0 a 19.8 b |
0.0 a 20.2 b |
0.0 a 21.0 b |
0.0 a 20.2 b |
0.0 a 20.4 b |
|||||
| Configuration interaction | CID | 0.0 a 18.6 b |
0.0 a 18.6 b |
0.0 a 22.5 b |
0.0 a 21.2 b |
0.0 a 20.1 b |
0.0 a 18.4 b |
0.0 a 19.7 b |
|||||||||
| CISD | 0.0 a 18.7 b |
0.0 a 18.7 b |
0.0 a 22.6 b |
0.0 a 21.3 b |
0.0 a 20.3 b |
0.0 a 18.5 b |
0.0 a 19.8 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-pVDZ | aug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 18.2 b |
0.0 a 18.2 b |
0.0 a 22.3 b |
0.0 a 21.5 b |
0.0 a 20.4 b |
0.0 a 21.2 b |
0.0 a 22.4 b |
0.0 a 19.0 b |
0.0 a 20.3 b |
0.0 a 20.0 b |
0.0 a 18.3 b |
0.0 a 20.6 b |
||||
| QCISD(T) | 0.0 a 21.8 b |
0.0 a 20.4 b |
0.0 a 20.6 b |
||||||||||||||
| QCISD(T)=FULL | 0.0 a 21.9 b |
0.0 a 23.3 b |
0.0 a 18.7 b |
||||||||||||||
| Coupled Cluster | CCD | 0.0 a 18.2 b |
0.0 a 18.2 b |
0.0 a 22.1 b |
0.0 a 21.2 b |
0.0 a 20.0 b |
0.0 a 20.8 b |
0.0 a 20.2 b |
0.0 a 18.7 b |
0.0 a 21.9 b |
0.0 a 19.6 b |
0.0 a 17.9 b |
0.0 a 19.4 b |
||||
| CCSD | 0.0 a 21.3 b |
0.0 a 19.8 b |
0.0 a 18.2 b |
0.0 a 20.4 b |
|||||||||||||
| CCSD=FULL | 0.0 a 21.4 b |
0.0 a 20.7 b |
0.0 a 21.8 b |
0.0 a 19.9 b |
0.0 a 18.3 b |
0.0 a 20.7 b |
|||||||||||
| CCSD(T) | 0.0 a 21.7 b |
0.0 a 20.6 b |
0.0 a 21.7 b |
0.0 a 21.8 b |
0.0 a 19.3 b |
0.0 a 20.6 b |
0.0 a 20.3 b |
0.0 a 18.5 b |
0.0 a 19.8 b |
0.0 a 21.0 b |
|||||||
| CCSD(T)=FULL | 0.0 a 20.4 b |
0.0 a 18.7 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 19.7 b |
0.0 a 17.2 b |
0.0 a 21.1 b |
0.0 a 18.6 b |
0.0 a 20.7 b |
0.0 a 20.7 b |
0.0 a 19.0 b |
||
| density functional | BLYP | 0.0 a 19.5 b |
||||||||
| B1B95 | 0.0 a 19.7 b |
|||||||||
| B3LYP | 0.0 a 20.0 b |
0.0 a 17.8 b |
0.0 a 21.8 b |
0.0 a 19.4 b |
0.0 a 22.7 b |
0.0 a 22.7 b |
0.0 a 19.7 b |
|||
| B3LYPultrafine | 0.0 a 19.7 b |
|||||||||
| B3PW91 | 0.0 a 19.3 b |
|||||||||
| mPW1PW91 | 0.0 a 19.5 b |
|||||||||
| M06-2X | 0.0 a 19.7 b |
|||||||||
| PBEPBE | 0.0 a 19.9 b |
|||||||||
| PBEPBEultrafine | 0.0 a 19.9 b |
|||||||||
| PBE1PBE | 0.0 a 19.8 b |
|||||||||
| HSEh1PBE | 0.0 a 19.9 b |
|||||||||
| TPSSh | 0.0 a 18.4 b |
|||||||||
| wB97X-D | 0.0 a 19.8 b |
0.0 a 17.5 b |
0.0 a 21.4 b |
0.0 a 19.2 b |
0.0 a 22.4 b |
0.0 a 22.4 b |
0.0 a 19.9 b |
|||
| B97D3 | 0.0 a 18.8 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 20.9 b |
0.0 a 19.8 b |
0.0 a 23.0 b |
0.0 a 22.0 b |
0.0 a 22.8 b |
0.0 a 22.9 b |
0.0 a 20.2 b |
||
| MP2=FULL | 0.0 a 20.4 b |
|||||||||
| MP4=FULL | 0.0 a 20.8 b |
|||||||||
| B2PLYP | 0.0 a 20.1 b |
|||||||||
| B2PLYP=FULL | 0.0 a 20.2 b |
|||||||||
| B2PLYP=FULLultrafine | 0.0 a 20.2 b |
|||||||||
| Configuration interaction | CID | 0.0 a 19.7 b |
||||||||
| Coupled Cluster | CCD | 0.0 a 19.4 b |
||||||||
| CCSD | 0.0 a 19.6 b |