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 |
---|---|---|---|---|
PF3 | Phosphorus trifluoride | 97.7 | 95.9 | 1.8 |
F3PO | Phosphoryl fluoride | 101.3 | 99.3 | 2.0 |
PF2 | Phosphorus difluoride | 98.5 | 96.3 | 2.2 |
HF/6-31G for aFPF
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 | PF3 | Phosphorus trifluoride | 1.8 |
Most positive difference | PF2 | Phosphorus difluoride | 2.2 |