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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | C4H6N+ | 9000911 | pyrrole, protonated | ![]() |
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| b | C4H6N+ | 910095204 | pyrrole, alpha-protonated | ![]() |
| semi-empirical | AM1 | 1130.8 a 1075.1 b |
|---|---|---|
| PM3 | 1082.1 a 1046.5 b |
|
| PM6 | 1051.3 a 1025.6 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 |