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 | 103.3 | -5.6 |
F3PO | Phosphoryl fluoride | 101.3 | 100.4 | 0.9 |
PF2 | Phosphorus difluoride | 98.5 | 98.1 | 0.4 |
B1B95/aug-cc-pVTZ for aFPF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | PF3 | Phosphorus trifluoride | -5.6 |
Most positive difference | F3PO | Phosphoryl fluoride | 0.9 |