Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3PH2 | Methyl phosphine | 109.6 | 112.9 | -3.3 |
HCP | Phosphaethyne | 180.0 | 180.0 | 0.0 |
CH2PH | Phosphaethene | 124.4 | 125.0 | -0.6 |
CH2PH | Phosphaethene | 118.4 | 119.5 | -1.1 |
B3LYP/SDD for aHCP
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3PH2 | Methyl phosphine | -3.3 |
Most positive difference | CH2PH | Phosphaethene | -0.6 |