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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 | NCNH3+ | 9000800 | Cyanamide, protonated | ![]() |
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b | HNCNH2+ | 9000801 | diiminomethane, protonated | ![]() |
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c | NH3CN+ | 9000922 | cyanamide, amine protonated | ![]() |
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d | NH2CNH+ | 53768404 | cyanamide, cn protonated | ![]() |
semi-empirical | AM1 | 1030.2 a 975.3 b 1030.2 c 972.4 d |
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PM3 | 1041.6 a 986.8 b 1041.6 c 980.7 d |
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PM6 | 1026.1 a 965.9 b 1026.1 c 960.4 d |
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composite | G1 | NC NC NC NC |
G2MP2 | NC NC NC NC |
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G2 | NC NC NC NC |
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G3 | NC NC NC NC |
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G3B3 | NC NC NC NC |
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G4 | NC NC NC NC |
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CBS-Q | NC NC NC NC |