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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 | CH3SSH | 6251269 | Hydrogen methyl disulfide | ![]() |
|
| b | HSCH2SH | 6725640 | Methanedithiol | ![]() |
| semi-empirical | AM1 | 125.6 a 116.8 b |
|---|---|---|
| PM3 | 124.4 a 117.3 b |
|
| PM6 | 104.8 a 131.7 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G4 | NC NC |
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| CBS-Q | NC NC |