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