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 |
---|---|---|---|---|
PCl3 | Phosphorus trichloride | 100.1 | 100.1 | -0.0 |
Cl3PO | Phosphoryl chloride | 103.7 | 103.6 | 0.1 |
HF/aug-cc-pVDZ for aClPCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.04 | -0.03 | -0.02 | -0.01 | 0 | 0.01 | 0.02 | 0.03 | 0.04 | 0.05 | 0.06 | 0.07 | 0.08 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | PCl3 | Phosphorus trichloride | -0.0 |
Most positive difference | Cl3PO | Phosphoryl chloride | 0.1 |