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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 | C3H7NH3+ | 9000910 | n-propylamine, protonated | ![]() |
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| b | (CH3)3NH+ | 145384538 | protonated trimethyl amine | ![]() |
| semi-empirical | AM1 | 902.8 a 982.1 b |
|---|---|---|
| PM3 | 930.2 a 970.4 b |
|
| PM6 | 865.5 a 879.7 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
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| G3 | NC NC |
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| G3B3 | NC NC |
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| G4 | NC NC |
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| CBS-Q | NC NC |