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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 | HCCCHO | 624679 | 2-propynal | ![]() |
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b | C2H2CO | 2961800 | cyclopropenone | ![]() |
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c | C3H2O | 61244937 | Propadienal | ![]() |
semi-empirical | AM1 | 324.3 c |
---|---|---|
PM3 | 308.1 c |
|
PM6 | 257.8 c |
|
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | NC |
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G3B3 | NC |
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G4 | NC |
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CBS-Q | NC |