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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 | HOCH2COOH | 79141 | Hydroxyacetic acid | ![]() |
|
| b | C2H4O3 | 289145 | trioxolane124 | ![]() |
|
| c | C2H4O3 | 6669369 | 1,2,3-trioxolane | ![]() |
| semi-empirical | PM3 | -589.1 a -272.8 b 137.9 c |
|---|---|---|
| PM6 | -215.0 b |
|
| composite | G1 | NC NC NC |
| G2MP2 | NC NC NC |
|
| G2 | NC NC NC |
|
| G3 | NC NC NC |
|
| G3B3 | NC NC NC |
|
| G4 | NC NC NC |
|
| CBS-Q | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC 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 |
NC |
NC |
||||
| BLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
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 NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC 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 NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC NC |
NC |
|||
| B3LYPultrafine | NC NC |
NC |
NC |
NC |
NC NC |
|||||||||||||||
| B3PW91 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC 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 NC NC |
NC NC NC |
NC NC NC |
NC NC 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 |
NC |
NC |
||||||
| PBEPBE | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
|||||
| PBEPBEultrafine | NC |
NC |
NC |
NC |
NC |
|||||||||||||||
| PBE1PBE | NC |
NC |
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 |
NC |
NC |
NC NC NC |
NC |
NC |
|||||
| TPSSh | 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 |
NC NC NC |
NC NC NC |
NC NC NC |
||||||||||||
| B97D3 | NC NC NC |
NC NC NC |
NC NC NC |
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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC 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 NC |
NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC NC |
NC |
NC NC |
NC NC |
NC |
|||
| MP3 | NC NC NC |
NC |
||||||||||||||||||
| MP3=FULL | NC NC NC |
NC NC |
||||||||||||||||||
| MP4 | NC | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| MP4=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||||
| B2PLYP | NC NC |
NC NC |
||||||||||||||||||
| Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
||||||||||||||
| CISD | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC |
NC NC NC |
NC |
NC NC |
|||||
| QCISD(T) | NC |
NC |
NC NC |
NC |
NC |
|||||||||||||||
| Coupled Cluster | CCD | NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC |
NC NC |
NC |
||||
| CCSD | NC |
NC |
NC |
NC NC |
NC |
NC |
||||||||||||||
| CCSD=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||||
| CCSD(T) | NC |
NC |
NC NC |
NC |
NC |
|||||||||||||||
| CCSD(T)=FULL | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||
| density functional | B3LYP | NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||
| PBEPBE | NC NC NC |
|||||||||
| Moller Plesset perturbation | MP2 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |