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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 | C4H6O2 | 107937 | Crotonic Acid | ![]() |
|
| b | C4H6O2 | 96480 | γ–Butyrolactone | 0.0 | ![]() |
| c | C4H6O2 | 96333 | 2-Propenoic acid, methyl ester | 33.5 | ![]() |
| d | C4H6O2 | 431038 | 2,3-Butanedione | 39.7 | ![]() |
| semi-empirical | AM1 | 0.0 b -173.8 c 555.7 d |
|---|---|---|
| PM3 | -225.7 a 0.0 b -151.4 c -210.0 d |
|
| PM6 | -304.9 c 104.9 d |
|
| MNDOd | -287.2 c |
|
| composite | G1 | 5.3 a 0.0 b 54.5 c 26.4 d |
| G2MP2 | 6.1 a 0.0 b 56.7 c 26.0 d |
|
| G2 | 5.4 a 0.0 b 56.5 c 25.5 d |
|
| G3 | 2.8 a 0.0 b 55.7 c 26.6 d |
|
| G3B3 | 2.7 a 0.0 b 55.3 c 26.7 d |
|
| G3MP2 | 0.0 b 54.0 c 25.6 d |
|
| G4 | 3.0 a 0.0 b 55.9 c -12.5 d |
|
| CBS-Q | 1.2 a 0.0 b -238.4 d |
|
| molecular mechanics | MM3 | -310.4 c |
| 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 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
c |
a c d |
a c d |
a c d |
a c d |
c d |
NC |
NC NC NC |
| density functional | LSDA | NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC | NC NC |
NC NC |
||||||
| BLYP | a c d |
a d |
a d |
a c d |
a c d |
a c d |
a c d |
a d |
a c d |
a c d |
a | a c d |
a c d |
c |
NC |
||||
| B1B95 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
a d |
d |
NC |
|||
| B3LYP | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
c |
a c d |
a c d |
a c d |
a c d |
a c d |
NC |
||
| B3LYPultrafine | a c d |
a c d |
|||||||||||||||||
| B3PW91 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
c |
NC |
||||
| mPW1PW91 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
a c |
NC |
||||
| M06-2X | a | a | a d |
a | a c d |
a | a | a | a | a | a | a | a | a | |||||
| PBEPBE | a c d |
a c |
a c |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a | a c d |
a c d |
a c |
NC |
||||
| PBEPBEultrafine | c |
||||||||||||||||||
| PBE1PBE | a | a | a | a | a c d |
a | a | a | a | a | a | a | a | a | |||||
| HSEh1PBE | a | a c d |
a | a | a c d |
a | c d |
a | a | a | a | a | a c d |
a | |||||
| TPSSh | a c d |
a c d |
a c d |
a c d |
|||||||||||||||
| wB97X-D | a d |
a d |
a c |
a c |
a c |
a c |
|||||||||||||
| B97D3 | a c |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
|||||||||||
| 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 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a d |
a c d |
a c d |
a c d |
a c d |
a c d |
a d |
a d |
||||
| MP2=FULL | a d |
a d |
a d |
a d |
a c d |
a d |
a d |
a c d |
a c d |
a d |
a | a d |
a d |
a d |
|||||
| MP3 | a c d |
||||||||||||||||||
| MP3=FULL | a c d |
a c d |
|||||||||||||||||
| MP4 | NC NC |
NC NC |
NC | ||||||||||||||||
| B2PLYP | c d |
c d |
|||||||||||||||||
| Configuration interaction | CID | a d |
a d |
a d |
a d |
a d |
|||||||||||||
| CISD | a d |
a d |
a d |
a d |
a d |
||||||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | a d |
a d |
a d |
a d |
a d |
a d |
a d |
a | a | a | a d |
a | ||||||
| QCISD(T) | NC | NC | a | a | |||||||||||||||
| Coupled Cluster | CCD | a d |
a d |
a d |
a d |
a d |
a d |
a d |
a | a | a | a d |
NC | a | |||||
| CCSD | a | a | a | ||||||||||||||||
| CCSD(T) | NC | NC | a | a | |||||||||||||||
| CCSD(T)=FULL | NC | a | |||||||||||||||||
| 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 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
||
| density functional | B1B95 | NC |
NC |
|||||||
| B3LYP | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
|||
| PBEPBE | a c d |
|||||||||
| Moller Plesset perturbation | MP2 | a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
a c d |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
NC |
NC |
|
| MP2FC// B3LYP/6-31G* | NC |
||||
| MP2FC// MP2FC/6-31G* | NC |