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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 |
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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 |
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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 |