| |
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 | C5H6S | 616444 | Thiophene, 3-methyl- | 0.0 | ![]() |
| b | C5H6S | 554143 | Thiophene, 2-methyl- | 1.8 | ![]() |
| semi-empirical | AM1 | 0.0 a 2.9 b |
|---|---|---|
| PM3 | 0.0 a 8.9 b |
|
| MNDOd | 0.0 a -3.7 b |
|
| composite | G1 | 0.0 a 0.0 b |
| G2MP2 | 0.0 a 0.4 b |
|
| G2 | 0.0 a 0.2 b |
|
| G3 | 0.0 a 0.2 b |
|
| G3B3 | 0.0 a -0.0 b |
|
| G3MP2 | 0.0 a 0.3 b |
|
| G4 | 0.0 a 0.4 b |
|
| molecular mechanics | MM3 | 0.0 a 0.3 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -0.4 b |
0.0 a -5.0 b |
0.0 a -0.8 b |
0.0 a -3.3 b |
0.0 a -0.1 b |
0.0 a -0.2 b |
0.0 a -0.4 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a 0.3 b |
0.0 a 0.2 b |
0.0 a -0.4 b |
0.0 a -0.3 b |
0.0 a 0.1 b |
0.0 a -0.1 b |
0.0 a 0.1 b |
0.0 a 0.2 b |
| density functional | LSDA | 0.0 a -1.6 b |
0.0 a -6.0 b |
0.0 a -1.5 b |
0.0 a -3.6 b |
0.0 a 0.1 b |
0.0 a -0.1 b |
0.0 a -0.1 b |
0.0 a -0.5 b |
0.0 a -0.6 b |
0.0 a -0.0 b |
0.0 a -0.4 b |
0.0 a -0.1 b |
0.0 a -0.4 b |
||||
| BLYP | 0.0 a -1.5 b |
0.0 a -5.0 b |
0.0 a -3.0 b |
0.0 a 0.1 b |
0.0 a -0.0 b |
0.0 a -0.2 b |
0.0 a -0.5 b |
0.0 a -0.2 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a -0.2 b |
|||||||
| B1B95 | 0.0 a -1.3 b |
0.0 a -1.3 b |
0.0 a -3.4 b |
0.0 a 0.0 b |
0.0 a -0.1 b |
0.0 a -0.2 b |
0.0 a -0.2 b |
0.0 a -0.3 b |
0.0 a 0.2 b |
0.0 a -0.4 b |
0.0 a 0.1 b |
0.0 a -0.1 b |
||||||
| B3LYP | 0.0 a -1.2 b |
0.0 a -5.0 b |
0.0 a -1.1 b |
0.0 a -2.9 b |
0.0 a 0.2 b |
0.0 a 0.1 b |
0.0 a -0.0 b |
0.0 a -0.2 b |
0.0 a -0.3 b |
0.0 a 0.1 b |
0.0 a 0.2 b |
0.0 a -0.6 b |
0.0 a -0.2 b |
0.0 a 0.0 b |
0.0 a -0.1 b |
0.0 a 0.1 b |
||
| B3LYPultrafine | 0.0 a 0.2 b |
0.0 a | 0.0 a | 0.0 a 0.1 b |
||||||||||||||
| B3PW91 | 0.0 a -1.3 b |
0.0 a -5.4 b |
0.0 a -1.3 b |
0.0 a -3.3 b |
0.0 a 0.1 b |
0.0 a -0.1 b |
0.0 a -0.2 b |
0.0 a -0.4 b |
0.0 a -0.5 b |
0.0 a 0.1 b |
0.0 a -0.4 b |
0.0 a -0.0 b |
0.0 a -0.2 b |
|||||
| mPW1PW91 | 0.0 a -1.2 b |
0.0 a -5.4 b |
0.0 a -1.2 b |
0.0 a -3.4 b |
0.0 a 0.0 b |
0.0 a -0.1 b |
0.0 a -0.2 b |
0.0 a -0.3 b |
0.0 a -0.4 b |
0.0 a 0.2 b |
0.0 a -0.4 b |
0.0 a 0.0 b |
0.0 a -0.2 b |
|||||
| M06-2X | 0.0 a -0.4 b |
0.0 a 0.2 b |
||||||||||||||||
| PBEPBE | 0.0 a -1.6 b |
0.0 a -5.5 b |
0.0 a -1.5 b |
0.0 a -3.5 b |
0.0 a -0.1 b |
0.0 a -0.3 b |
0.0 a -0.4 b |
0.0 a -0.6 b |
0.0 a -0.6 b |
0.0 a -0.1 b |
0.0 a -0.5 b |
0.0 a -0.2 b |
0.0 a -0.4 b |
|||||
| PBEPBEultrafine | 0.0 a -0.1 b |
|||||||||||||||||
| PBE1PBE | 0.0 a 0.0 b |
|||||||||||||||||
| HSEh1PBE | 0.0 a -5.4 b |
0.0 a 0.0 b |
0.0 a -0.2 b |
0.0 a 0.1 b |
||||||||||||||
| TPSSh | 0.0 a -0.1 b |
0.0 a -0.4 b |
0.0 a -0.1 b |
0.0 a -0.2 b |
||||||||||||||
| wB97X-D | 0.0 a -0.5 b |
0.0 a 0.8 b |
0.0 a 0.4 b |
0.0 a 0.3 b |
0.0 a 0.1 b |
0.0 a 0.4 b |
0.0 a 0.5 b |
0.0 a 0.6 b |
||||||||||
| B97D3 | 0.0 a -5.4 b |
0.0 a -0.5 b |
0.0 a -0.7 b |
0.0 a -1.0 b |
0.0 a -0.5 b |
0.0 a -1.2 b |
0.0 a -0.6 b |
0.0 a -0.6 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -0.8 b |
0.0 a -4.4 b |
0.0 a -0.8 b |
0.0 a -2.8 b |
0.0 a -0.6 b |
0.0 a -0.5 b |
0.0 a -0.3 b |
0.0 a -0.0 b |
0.0 a -0.0 b |
0.0 a -0.0 b |
|||||||
| MP2=FULL | 0.0 a -0.8 b |
0.0 a -0.3 b |
0.0 a 0.0 b |
|||||||||||||||
| MP3 | 0.0 a -0.1 b |
|||||||||||||||||
| MP3=FULL | 0.0 a -0.2 b |
0.0 a -0.2 b |
||||||||||||||||
| B2PLYP | 0.0 a -0.1 b |
0.0 a 0.1 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a | 0.0 a | 0.0 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 | 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 a -2.2 b |
0.0 a 0.7 b |
0.0 a -1.8 b |
0.0 a 0.1 b |
0.0 a -0.7 b |
0.0 a -0.6 b |
0.0 a 0.4 b |
||
| density functional | B1B95 | 0.0 a -1.8 b |
0.0 a 0.9 b |
|||||||
| B3LYP | 0.0 a -1.5 b |
0.0 a 0.9 b |
0.0 a -1.5 b |
0.0 a 0.5 b |
0.0 a 0.1 b |
0.0 a 0.3 b |
0.0 a 0.3 b |
|||
| PBEPBE | 0.0 a 0.2 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a -1.4 b |
0.0 a 1.0 b |
0.0 a 0.9 b |
0.0 a 0.5 b |
0.0 a -0.7 b |
0.0 a -0.4 b |
0.0 a 0.5 b |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 0.1 b |
0.0 a -0.0 b |
|
| MP2FC// B3LYP/6-31G* | 0.0 a -0.2 b |
|||
| MP2FC// MP2FC/6-31G* | 0.0 a -0.5 b |