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 | 93.8 | -0.5 |
P2H4 | Diphosphine | 92.0 | 93.2 | -1.2 |
PH2 | Phosphino radical | 91.5 | 92.1 | -0.6 |
BH3PH3 | borane phosphine | 101.3 | 100.3 | 1.0 |
HSEh1PBE/3-21G for aHPH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | P2H4 | Diphosphine | -1.2 |
Most positive difference | BH3PH3 | borane phosphine | 1.0 |