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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
PCl3 | Phosphorus trichloride | 100.1 | 101.0 | -0.9 |
Cl3PO | Phosphoryl chloride | 103.7 | 103.7 | 0.0 |
B3LYP/TZVP for aClPCl
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-0.9 | -0.8 | -0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | PCl3 | Phosphorus trichloride | -0.9 |
Most positive difference | Cl3PO | Phosphoryl chloride | 0.0 |