| |
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 | CH3CHOH+ | 2348461 | acetaldehyde, protonated | ![]() |
|
| b | C2H4OH+ | 9000915 | ethylene oxide, protonated | ![]() |
| semi-empirical | AM1 | 757.2 b |
|---|---|---|
| PM3 | 809.7 b |
|
| PM6 | 712.8 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G4 | NC NC |
|
| CBS-Q | NC NC |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC |
| density functional | LSDA | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC |
| BLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| B1B95 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||
| B3LYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| B3LYPultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
| B3PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| mPW1PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| M06-2X | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| PBEPBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| PBEPBEultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
| PBE1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| HSEh1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| TPSSh | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| wB97X-D | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC |
| MP2=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| MP3 | NC | NC | NC | NC | NC | |||||||||||
| MP3=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||
| MP4 | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
| MP4=FULL | NC | NC | NC | NC | NC | NC | NC | |||||||||
| B2PLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| Configuration interaction | CID | NC | NC | NC | NC | NC | ||||||||||
| CISD | NC | NC | NC | NC | NC | |||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| QCISD(T) | NC | NC | NC | NC | NC | NC | NC | |||||||||
| QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | ||||||||||
| Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||
| CCSD | NC | NC | NC | NC | NC | NC | ||||||||||
| CCSD=FULL | NC | NC | NC | NC | NC | NC | ||||||||||
| CCSD(T) | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
| CCSD(T)=FULL | NC | NC | NC | NC | NC | NC | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | -76549.6 a | -76745.8 a | -76567.4 a | -76767.5 a | NC | NC | |||
| density functional | B3LYP | -78404.3 a | -78535.2 a | -78422.9 a | -78559.3 a | NC | NC | |||
| wB97X-D | -78415.7 a | -78552.5 a | -78433.6 a | -78575.3 a | NC | NC | ||||
| Moller Plesset perturbation | MP2 | -77226.2 a | -77794.8 a | -77323.2 a | -77890.2 a | NC | NC |