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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 | CH2FCH2CH2F | 462395 | 1,3-difluoropropane | ![]() |
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b | CH3CF2CH3 | 420451 | 2,2-difluoropropane | 0.0 | ![]() |
semi-empirical | AM1 | -268.8 a |
---|---|---|
PM3 | -217.7 a | |
PM6 | -251.9 a | |
composite | G1 | NC |
G2MP2 | NC | |
G2 | NC | |
G3 | NC | |
G3B3 | NC | |
G4 | NC | |
CBS-Q | NC |