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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 | CH5N2O+ | 9000810 | urea, N-protonated | ![]() |
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b | H2NCOHNH2+ | 952102862 | urea, protonated | ![]() |
semi-empirical | AM1 | 727.8 a 670.2 b |
---|---|---|
PM3 | 728.5 a 684.7 b |
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PM6 | 672.3 a 663.0 b |
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composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
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 |