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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 | HSO+ | 62470717 | Sulfur Monoxide, S-protonated | ![]() |
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b | SOH+ | 62803127 | Sulfur Monoxide, protonated | ![]() |
semi-empirical | AM1 | 878.4 a 801.3 b |
---|---|---|
PM3 | 873.0 a 830.0 b |
|
PM6 | 821.4 a 759.7 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 |