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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 | CH3CH2SH | 75081 | ethanethiol | 0.0 | ![]() |
| b | CH3SCH3 | 75183 | Dimethyl sulfide | ![]() |
| composite | G2 | 0.0 a 11.7 b |
|---|---|---|
| G3 | 0.0 a 12.0 b |
|
| G3B3 | 0.0 a 11.7 b |
|
| G3MP2 | 0.0 a 10.3 b |
|
| CBS-Q | 0.0 a 11.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -13.9 b |
0.0 a 2.0 b |
0.0 a 4.0 b |
0.0 a 2.9 b |
0.0 a 5.1 b |
0.0 a 10.4 b |
0.0 a 10.9 b |
0.0 a 5.6 b |
0.0 a 13.9 b |
0.0 a 10.1 b |
0.0 a 10.9 b |
0.0 a 12.2 b |
0.0 a 17.0 b |
0.0 a 10.6 b |
0.0 a 10.4 b |
0.0 a 17.6 b |
0.0 a 10.6 b |
0.0 a 10.4 b |
0.0 a 8.7 b |
0.0 a 17.3 b |
0.0 a 10.6 b |
|
| density functional | LSDA | 0.0 a 326.2 b |
0.0 a 9.3 b |
0.0 a 10.3 b |
0.0 a 14.6 b |
0.0 a 9.9 b |
0.0 a 16.1 b |
0.0 a 11.3 b |
0.0 a 17.6 b |
||||||||||||||
| BLYP | 0.0 a -21.9 b |
0.0 a 0.5 b |
0.0 a 0.9 b |
0.0 a -0.7 b |
0.0 a 1.0 b |
0.0 a 4.5 b |
0.0 a 5.2 b |
0.0 a 2.5 b |
0.0 a 8.5 b |
0.0 a 5.5 b |
0.0 a 5.5 b |
0.0 a 7.6 b |
0.0 a 11.3 b |
0.0 a 5.7 b |
0.0 a 12.2 b |
0.0 a 6.0 b |
0.0 a 12.2 b |
0.0 a 5.9 b |
|||||
| B1B95 | 0.0 a -18.7 b |
0.0 a 2.3 b |
0.0 a 2.3 b |
0.0 a 2.3 b |
0.0 a 2.5 b |
0.0 a 25.8 b |
0.0 a 7.1 b |
0.0 a 29.7 b |
0.0 a 10.4 b |
0.0 a 6.2 b |
0.0 a 6.8 b |
0.0 a 9.2 b |
0.0 a 13.4 b |
0.0 a 7.0 b |
0.0 a 14.1 b |
0.0 a 7.1 b |
0.0 a 7.1 b |
||||||
| B3LYP | 0.0 a -20.4 b |
0.0 a 2.1 b |
0.0 a 2.1 b |
0.0 a 0.9 b |
0.0 a 2.2 b |
0.0 a 6.2 b |
0.0 a 6.8 b |
0.0 a 3.7 b |
0.0 a 10.3 b |
0.0 a 6.8 b |
0.0 a 7.1 b |
0.0 a 9.3 b |
0.0 a 13.1 b |
0.0 a 7.4 b |
0.0 a 7.1 b |
0.0 a 13.9 b |
0.0 a 7.5 b |
0.0 a 7.1 b |
0.0 a 4.5 b |
0.0 a 13.8 b |
0.0 a 7.5 b |
||
| B3LYPultrafine | 0.0 a 2.2 b |
0.0 a 2.5 b |
0.0 a 6.4 b |
0.0 a 7.0 b |
0.0 a 3.8 b |
0.0 a 7.1 b |
0.0 a 7.1 b |
0.0 a 9.4 b |
0.0 a 13.2 b |
0.0 a 7.4 b |
0.0 a 14.0 b |
0.0 a 7.6 b |
0.0 a 13.8 b |
0.0 a 7.5 b |
|||||||||
| B3PW91 | 0.0 a -19.2 b |
0.0 a 2.7 b |
0.0 a 1.8 b |
0.0 a 1.5 b |
0.0 a 1.9 b |
0.0 a 6.0 b |
0.0 a 6.7 b |
0.0 a 4.2 b |
0.0 a 10.5 b |
0.0 a 6.2 b |
0.0 a 7.1 b |
0.0 a 9.3 b |
0.0 a 13.0 b |
0.0 a 7.1 b |
0.0 a 13.7 b |
0.0 a 7.3 b |
0.0 a 13.6 b |
0.0 a 7.2 b |
|||||
| mPW1PW91 | 0.0 a -18.8 b |
0.0 a 3.2 b |
0.0 a 2.2 b |
0.0 a 1.9 b |
0.0 a 2.3 b |
0.0 a 6.4 b |
0.0 a 7.1 b |
0.0 a 4.6 b |
0.0 a 11.0 b |
0.0 a 6.5 b |
0.0 a 7.4 b |
0.0 a 9.6 b |
0.0 a 13.4 b |
0.0 a 7.4 b |
0.0 a 14.1 b |
0.0 a 7.6 b |
0.0 a 13.9 b |
0.0 a 7.6 b |
|||||
| M06-2X | 0.0 a -21.5 b |
0.0 a 1.2 b |
0.0 a 2.2 b |
0.0 a 0.8 b |
0.0 a 2.5 b |
0.0 a 6.0 b |
0.0 a 6.6 b |
0.0 a 3.1 b |
0.0 a 9.6 b |
0.0 a 6.5 b |
0.0 a 7.3 b |
0.0 a 8.9 b |
0.0 a 12.7 b |
0.0 a 7.3 b |
0.0 a 13.8 b |
0.0 a 7.6 b |
0.0 a 13.8 b |
0.0 a 7.5 b |
|||||
| PBEPBE | 0.0 a -20.4 b |
0.0 a 3.3 b |
0.0 a 1.8 b |
0.0 a 1.7 b |
0.0 a 1.6 b |
0.0 a 5.4 b |
0.0 a 6.2 b |
0.0 a 4.1 b |
0.0 a 10.1 b |
0.0 a 5.7 b |
0.0 a 6.5 b |
0.0 a 8.8 b |
0.0 a 12.3 b |
0.0 a 6.4 b |
0.0 a 13.2 b |
0.0 a 6.8 b |
0.0 a 13.2 b |
0.0 a 6.8 b |
|||||
| PBEPBEultrafine | 0.0 a 3.4 b |
0.0 a 1.9 b |
0.0 a 5.7 b |
0.0 a 6.5 b |
0.0 a 4.2 b |
0.0 a 6.0 b |
0.0 a 6.4 b |
0.0 a 8.9 b |
0.0 a 12.4 b |
0.0 a 6.5 b |
0.0 a 13.3 b |
0.0 a 6.9 b |
0.0 a 13.0 b |
0.0 a 6.7 b |
|||||||||
| PBE1PBE | 0.0 a -18.6 b |
0.0 a 2.7 b |
0.0 a 2.7 b |
0.0 a 2.7 b |
0.0 a 2.7 b |
0.0 a 2.7 b |
0.0 a 7.6 b |
0.0 a 4.9 b |
0.0 a 11.5 b |
0.0 a 6.9 b |
0.0 a 7.8 b |
0.0 a 10.1 b |
0.0 a 13.9 b |
0.0 a 7.8 b |
0.0 a 14.6 b |
0.0 a 8.0 b |
0.0 a 14.4 b |
0.0 a 8.0 b |
|||||
| HSEh1PBE | 0.0 a -18.6 b |
0.0 a 4.2 b |
0.0 a 2.7 b |
0.0 a 2.7 b |
0.0 a 2.7 b |
0.0 a 6.9 b |
0.0 a 7.6 b |
0.0 a 4.9 b |
0.0 a 11.4 b |
0.0 a 6.9 b |
0.0 a 7.8 b |
0.0 a 10.1 b |
0.0 a 13.9 b |
0.0 a 7.8 b |
0.0 a 14.6 b |
0.0 a 8.0 b |
0.0 a 14.4 b |
0.0 a 7.9 b |
|||||
| TPSSh | 0.0 a -0.2 b |
0.0 a -0.1 b |
0.0 a -0.9 b |
0.0 a -0.1 b |
0.0 a 3.8 b |
0.0 a 4.7 b |
0.0 a 2.5 b |
0.0 a 6.9 b |
0.0 a 10.5 b |
0.0 a 5.0 b |
0.0 a 11.0 b |
0.0 a 5.1 b |
|||||||||||
| wB97X-D | 0.0 a -17.6 b |
0.0 a 3.6 b |
0.0 a 3.2 b |
0.0 a 3.0 b |
0.0 a 3.8 b |
0.0 a 8.2 b |
0.0 a 8.9 b |
0.0 a 5.9 b |
0.0 a 12.6 b |
0.0 a 8.5 b |
0.0 a 9.5 b |
0.0 a 11.1 b |
0.0 a 15.1 b |
0.0 a 9.2 b |
0.0 a 9.0 b |
0.0 a 15.9 b |
0.0 a 9.4 b |
0.0 a 15.8 b |
0.0 a 9.3 b |
||||
| B97D3 | 0.0 a -17.0 b |
0.0 a 2.7 b |
0.0 a 2.1 b |
0.0 a 1.5 b |
0.0 a 2.7 b |
0.0 a 6.3 b |
0.0 a 7.0 b |
0.0 a 4.4 b |
0.0 a 10.4 b |
0.0 a 6.7 b |
0.0 a 7.0 b |
0.0 a 9.1 b |
0.0 a 12.4 b |
0.0 a 7.1 b |
0.0 a 6.8 b |
0.0 a 13.1 b |
0.0 a 7.4 b |
0.0 a 6.9 b |
0.0 a 13.0 b |
0.0 a 7.4 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -14.4 b |
0.0 a 0.1 b |
0.0 a 2.1 b |
0.0 a 0.5 b |
0.0 a 0.5 b |
0.0 a 9.0 b |
0.0 a 10.1 b |
0.0 a -1.5 b |
0.0 a 15.7 b |
0.0 a 5.1 b |
0.0 a 7.8 b |
0.0 a 14.8 b |
0.0 a 16.8 b |
0.0 a 9.8 b |
0.0 a 8.6 b |
0.0 a 17.3 b |
0.0 a 9.4 b |
0.0 a 17.0 b |
0.0 a 9.3 b |
|||
| MP2=FULL | 0.0 a -14.4 b |
0.0 a 0.1 b |
0.0 a 1.9 b |
0.0 a 0.5 b |
0.0 a 0.3 b |
0.0 a 9.2 b |
0.0 a 10.3 b |
0.0 a -1.3 b |
0.0 a 16.1 b |
0.0 a 5.0 b |
0.0 a 8.0 b |
0.0 a 14.5 b |
0.0 a 17.0 b |
0.0 a 10.1 b |
0.0 a 8.5 b |
0.0 a 17.7 b |
0.0 a 10.1 b |
0.0 a 7.2 b |
0.0 a 17.5 b |
||||
| MP3 | 0.0 a 2.7 b |
0.0 a 23.6 b |
0.0 a 7.3 b |
0.0 a 16.4 b |
0.0 a 18.5 b |
0.0 a 12.0 b |
0.0 a 16.4 b |
||||||||||||||||
| MP3=FULL | 0.0 a -0.0 b |
0.0 a 2.8 b |
0.0 a 0.6 b |
0.0 a 2.5 b |
0.0 a 8.3 b |
0.0 a 11.6 b |
0.0 a -1.9 b |
0.0 a 14.9 b |
0.0 a 5.3 b |
0.0 a 7.7 b |
0.0 a 16.1 b |
0.0 a 18.8 b |
0.0 a 12.2 b |
0.0 a 17.2 b |
0.0 a 17.0 b |
||||||||
| MP4 | 0.0 a 1.8 b |
0.0 a 16.2 b |
|||||||||||||||||||||
| MP4=FULL | 0.0 a 1.5 b |
||||||||||||||||||||||
| B2PLYP | 0.0 a -18.1 b |
0.0 a 1.1 b |
0.0 a 1.9 b |
0.0 a 0.5 b |
0.0 a 1.5 b |
0.0 a 7.0 b |
0.0 a 7.8 b |
0.0 a 1.8 b |
0.0 a 12.0 b |
0.0 a 6.3 b |
0.0 a 7.5 b |
0.0 a 11.1 b |
0.0 a 14.3 b |
0.0 a 8.2 b |
0.0 a 15.2 b |
0.0 a 8.3 b |
0.0 a 15.0 b |
0.0 a 8.2 b |
|||||
| B2PLYP=FULL | 0.0 a -18.1 b |
0.0 a 1.1 b |
0.0 a 1.9 b |
0.0 a 0.5 b |
0.0 a 1.5 b |
0.0 a 7.1 b |
0.0 a 7.9 b |
0.0 a 1.8 b |
0.0 a 12.1 b |
0.0 a 6.3 b |
0.0 a 7.5 b |
0.0 a 11.0 b |
0.0 a 14.4 b |
0.0 a 8.3 b |
0.0 a 15.3 b |
0.0 a 8.4 b |
0.0 a 15.2 b |
0.0 a 8.2 b |
|||||
| B2PLYP=FULLultrafine | 0.0 a -17.9 b |
0.0 a 1.2 b |
0.0 a 2.0 b |
0.0 a 0.6 b |
0.0 a 1.6 b |
0.0 a 7.2 b |
0.0 a 8.0 b |
0.0 a 1.9 b |
0.0 a 12.2 b |
0.0 a 6.4 b |
0.0 a 7.6 b |
0.0 a 11.1 b |
0.0 a 14.5 b |
0.0 a 8.3 b |
0.0 a 15.4 b |
0.0 a 8.5 b |
0.0 a 7.8 b |
0.0 a 15.2 b |
0.0 a 8.3 b |
||||
| Configuration interaction | CID | 0.0 a 2.9 b |
0.0 a 5.0 b |
0.0 a 3.2 b |
0.0 a 3.8 b |
0.0 a 1.9 b |
0.0 a 9.8 b |
0.0 a 18.8 b |
0.0 a 11.9 b |
0.0 a 18.6 b |
|||||||||||||
| CISD | 0.0 a 2.3 b |
0.0 a 4.8 b |
0.0 a 2.8 b |
0.0 a 3.5 b |
0.0 a 8.7 b |
0.0 a 1.8 b |
0.0 a 9.7 b |
0.0 a 18.6 b |
0.0 a 11.7 b |
0.0 a 18.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 1.2 b |
0.0 a 4.7 b |
0.0 a 1.6 b |
0.0 a 2.6 b |
0.0 a 9.8 b |
0.0 a 10.9 b |
0.0 a 0.4 b |
0.0 a 16.3 b |
0.0 a 7.3 b |
0.0 a 9.6 b |
0.0 a 15.7 b |
0.0 a 18.1 b |
0.0 a 11.9 b |
0.0 a 18.7 b |
0.0 a 18.3 b |
|||||||
| QCISD(T) | 0.0 a 2.2 b |
0.0 a 0.1 b |
0.0 a 6.8 b |
0.0 a 15.6 b |
0.0 a 17.8 b |
0.0 a 9.2 b |
0.0 a 18.2 b |
0.0 a 15.6 b |
|||||||||||||||
| QCISD(T)=FULL | 0.0 a 1.9 b |
0.0 a 10.9 b |
0.0 a 18.1 b |
0.0 a 18.6 b |
0.0 a 16.3 b |
||||||||||||||||||
| Coupled Cluster | CCD | 0.0 a 2.2 b |
0.0 a 5.1 b |
0.0 a 2.5 b |
0.0 a 3.1 b |
0.0 a 10.4 b |
0.0 a 11.3 b |
0.0 a 0.6 b |
0.0 a 16.7 b |
0.0 a 7.5 b |
0.0 a 9.7 b |
0.0 a 16.1 b |
0.0 a 18.5 b |
0.0 a 12.2 b |
0.0 a 18.9 b |
0.0 a 11.6 b |
0.0 a 18.6 b |
||||||
| CCSD | 0.0 a 2.8 b |
0.0 a 10.0 b |
0.0 a 11.1 b |
0.0 a 0.6 b |
0.0 a 16.5 b |
0.0 a 7.4 b |
0.0 a 9.7 b |
0.0 a 15.9 b |
0.0 a 18.3 b |
0.0 a 12.1 b |
0.0 a 18.8 b |
0.0 a 16.4 b |
|||||||||||
| CCSD=FULL | 0.0 a 2.6 b |
0.0 a 7.4 b |
0.0 a 10.0 b |
0.0 a 15.6 b |
0.0 a 18.6 b |
0.0 a 19.2 b |
0.0 a 17.1 b |
||||||||||||||||
| CCSD(T) | 0.0 a 2.3 b |
0.0 a 9.6 b |
0.0 a 10.8 b |
0.0 a 0.2 b |
0.0 a 16.4 b |
0.0 a 4.6 b |
0.0 a 8.8 b |
0.0 a 15.7 b |
0.0 a 17.9 b |
0.0 a 9.2 b |
0.0 a 18.3 b |
0.0 a 15.7 b |
|||||||||||
| CCSD(T)=FULL | 0.0 a 2.0 b |
0.0 a 15.4 b |
0.0 a 18.2 b |
0.0 a 18.7 b |
0.0 a 16.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | 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 3.0 b |
0.0 a 5.5 b |
0.0 a 4.3 b |
0.0 a 5.4 b |
0.0 a 3.8 b |
0.0 a 3.4 b |
0.0 a 10.4 b |
||
| density functional | BLYP | 0.0 a 5.3 b |
||||||||
| B1B95 | 0.0 a -1.4 b |
0.0 a -0.5 b |
0.0 a 6.2 b |
|||||||
| B3LYP | 0.0 a -2.0 b |
0.0 a 0.6 b |
0.0 a -1.0 b |
0.0 a 1.1 b |
0.0 a -2.3 b |
0.0 a -2.7 b |
0.0 a 6.9 b |
|||
| B3LYPultrafine | 0.0 a 6.9 b |
|||||||||
| B3PW91 | 0.0 a 6.5 b |
|||||||||
| mPW1PW91 | 0.0 a 6.8 b |
|||||||||
| M06-2X | 0.0 a 7.4 b |
|||||||||
| PBEPBE | 0.0 a 5.8 b |
|||||||||
| PBEPBEultrafine | 0.0 a 5.7 b |
|||||||||
| PBE1PBE | 0.0 a 7.1 b |
|||||||||
| HSEh1PBE | 0.0 a 7.2 b |
|||||||||
| wB97X-D | 0.0 a 0.3 b |
0.0 a 2.4 b |
0.0 a 2.0 b |
0.0 a 3.5 b |
0.0 a 0.3 b |
0.0 a 0.9 b |
0.0 a 8.6 b |
|||
| B97D3 | 0.0 a 6.6 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 2.9 b |
0.0 a 4.0 b |
0.0 a 3.1 b |
0.0 a 2.4 b |
0.0 a 2.0 b |
0.0 a 1.5 b |
0.0 a 9.6 b |
||
| MP2=FULL | 0.0 a 10.3 b |
|||||||||
| MP3 | 0.0 a 9.7 b |
|||||||||
| MP3=FULL | 0.0 a 10.6 b |
|||||||||
| B2PLYP | 0.0 a 7.8 b |
|||||||||
| B2PLYP=FULL | 0.0 a 8.0 b |
|||||||||
| B2PLYP=FULLultrafine | 0.0 a 8.1 b |
|||||||||
| Configuration interaction | CID | 0.0 a 11.7 b |
||||||||
| CISD | 0.0 a 11.5 b |
|||||||||
| Quadratic configuration interaction | QCISD | 0.0 a 11.7 b |
||||||||
| QCISD(T) | 0.0 a 11.2 b |
|||||||||
| Coupled Cluster | CCSD | 0.0 a 11.9 b |
||||||||
| CCSD=FULL | 0.0 a 12.7 b |
|||||||||
| CCSD(T) | 0.0 a 11.2 b |
|||||||||
| CCSD(T)=FULL | 0.0 a 12.0 b |