|   | 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 | C4H4O2 | 497234 | 2(5H)-Furanone |  | |
| b | C4H4O2 | 674828 | 2-Oxetanone, 4-methylene- | 0.0 |  | 
| semi-empirical | AM1 | 0.0 b | 
|---|---|---|
| PM3 | 0.0 b | |
| MNDOd | 0.0 b | |
| composite | G1 | 0.0 b | 
| G2MP2 | 0.0 b | |
| G2 | 0.0 b | |
| G3 | 0.0 b | |
| G3B3 | 0.0 b | |
| G3MP2 | 0.0 b | |
| G4 | 0.0 b | |
| molecular mechanics | MM3 | 0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 
| density functional | LSDA | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | ||||
| BLYP | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||||
| B1B95 | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | ||||||
| B3LYP | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||
| B3LYPultrafine | 0.0 b | 0.0 b | |||||||||||||||||
| B3PW91 | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||
| mPW1PW91 | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||
| M06-2X | 0.0 b | 0.0 b | |||||||||||||||||
| PBEPBE | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||
| PBEPBEultrafine | 0.0 b | ||||||||||||||||||
| PBE1PBE | 0.0 b | ||||||||||||||||||
| HSEh1PBE | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||||||||||||
| TPSSh | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||||||||||||
| wB97X-D | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||||||||
| B97D3 | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||||||
| MP2=FULL | 0.0 b | 0.0 b | 0.0 b | ||||||||||||||||
| MP3 | 0.0 b | ||||||||||||||||||
| MP3=FULL | 0.0 b | 0.0 b | |||||||||||||||||
| B2PLYP | 0.0 b | 0.0 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 | cc-pV(T+d)Z | 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 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | ||
| density functional | B1B95 | 0.0 b | 0.0 b | |||||||
| B3LYP | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | |||
| PBEPBE | 0.0 b | |||||||||
| Moller Plesset perturbation | MP2 | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 0.0 b | 
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b | 0.0 b | 0.0 b | |
| MP2FC// B3LYP/6-31G* | 0.0 b | ||||
| MP2FC// MP2FC/6-31G* | 0.0 b |