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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 | C4H6N+ | 9000911 | pyrrole, protonated | ![]() |
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| b | C4H6N+ | 910095135 | pyrrole, beta-protonated | ![]() |
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| c | C4H6N+ | 910095204 | pyrrole, alpha-protonated | ![]() |
| semi-empirical | AM1 | 1142.3 a 1083.4 b 1086.4 c |
|---|---|---|
| PM3 | 1092.3 a 1049.4 b 1056.4 c |
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| PM6 | 1051.3 a 1015.8 b 1025.6 c |
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| composite | G1 | NC NC NC |
| G2MP2 | NC NC NC |
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| G2 | NC NC NC |
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| G3 | NC NC NC |
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| G3B3 | NC NC NC |
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| G4 | NC NC NC |
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| CBS-Q | NC NC NC |