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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 | NH3COOH+ | 9000833 | protonated Carbamic acid | ![]() |
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| b | NH2COOH2+ | 271587032 | Carbamic acid, O-protonated | ![]() |
| semi-empirical | AM1 | 518.3 a 465.9 b |
|---|---|---|
| PM3 | 512.8 a 488.6 b |
|
| PM6 | 487.4 a 488.8 b |
|
| 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 |