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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 | CH3COCCH | 1423605 | 3-butyn-2-one | ![]() |
|
| b | C4H4O | 110009 | Furan | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 b |
|---|---|---|
| PM3 | 0.0 b |
|
| MNDOd | 0.0 b |
|
| composite | G1 | 94.5 a 0.0 b |
| G2MP2 | 97.6 a 0.0 b |
|
| G2 | 96.2 a 0.0 b |
|
| G3 | 95.6 a 0.0 b |
|
| G3B3 | 94.7 a 0.0 b |
|
| G3MP2 | 0.0 b |
|
| G4 | NC 0.0 b |
|
| CBS-Q | 90.3 a 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 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a |
| density functional | LSDA | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||
| BLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| B1B95 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
| B3LYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
| B3LYPultrafine | a | a | a | a | a | a | a | a | a | a | a | ||||||||
| B3PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
| mPW1PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
| M06-2X | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||
| PBEPBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
| PBEPBEultrafine | a | a | a | a | a | a | a | a | a | a | a | ||||||||
| PBE1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| HSEh1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| TPSSh | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| wB97X-D | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| B97D3 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 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 | ||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|
| MP2=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| MP3 | 117.0 a 0.0 b |
a | NC | NC | NC | NC | |||||||||||||
| MP3=FULL | NC | NC | NC | 117.6 a 0.0 b |
NC | 118.6 a 0.0 b |
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 | |||||||||||||
| B2PLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| B2PLYP=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||
| Configuration interaction | CID | NC | NC | NC | 111.9 a 0.0 b |
NC | NC | ||||||||||||
| CISD | NC | NC | NC | 110.4 a 0.0 b |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 70.1 a 0.0 b |
NC | NC | a | 103.1 a 0.0 b |
101.4 a 0.0 b |
NC | 93.3 a 0.0 b |
NC | NC | NC | NC | ||||||
| QCISD(T) | NC | NC | NC | NC | NC | NC | |||||||||||||
| QCISD(T)=FULL | a | a | a | a | a | ||||||||||||||
| Coupled Cluster | CCD | NC | NC | NC | 107.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| CCSD | NC | NC | NC | NC | NC | ||||||||||||||
| CCSD=FULL | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
| CCSD(T) | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||
| CCSD(T)=FULL | 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 | 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 | a | a | a | a | a | a | ||
| density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
| B3LYP | a | a | a | a | a | a | a | |||
| PBEPBE | a | |||||||||
| wB97X-D | a | a | a | a | a | a | ||||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a |
| 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 |
0.0 b |
0.0 b |
0.0 b |
|
| MP4// HF/6-31G* | 0.0 b |
||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|
| CCSD(T)// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
|||
| CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |