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 | 92.6 | 0.7 |
P2H4 | Diphosphine | 92.0 | 92.1 | -0.1 |
PH2 | Phosphino radical | 91.5 | 91.0 | 0.5 |
BH3PH3 | borane phosphine | 101.3 | 99.8 | 1.5 |
SVWN/3-21G for aHPH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | P2H4 | Diphosphine | -0.1 |
Most positive difference | BH3PH3 | borane phosphine | 1.5 |