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 | 103.7 | -6.0 |
PF2 | Phosphorus difluoride | 98.5 | 98.9 | -0.4 |
MP2=FULL/6-31G(2df,p) for aFPF
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-6 | -5.5 | -5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | PF3 | Phosphorus trifluoride | -6.0 |
Most positive difference | PF2 | Phosphorus difluoride | -0.4 |