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 | 93.4 | -0.1 |
P2H4 | Diphosphine | 92.0 | 93.7 | -1.7 |
PH2 | Phosphino radical | 91.5 | 91.8 | -0.3 |
BH3PH3 | borane phosphine | 101.3 | 100.0 | 1.3 |
wB97X-D/3-21G* for aHPH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | P2H4 | Diphosphine | -1.7 |
Most positive difference | BH3PH3 | borane phosphine | 1.3 |