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 |
---|---|---|---|---|
PH3 | Phosphine | 93.3 | 92.5 | 0.8 |
P2H4 | Diphosphine | 92.0 | 92.8 | -0.8 |
PH2 | Phosphino radical | 91.5 | 91.0 | 0.5 |
B1B95/CEP-31G* for aHPH
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0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | P2H4 | Diphosphine | -0.8 |
Most positive difference | PH3 | Phosphine | 0.8 |