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 |
---|---|---|---|---|
F2SO | Thionyl Fluoride | 106.8 | 105.7 | 1.1 |
SOF4 | Sulfur tetrafluoride oxide | 97.7 | 100.2 | -2.5 |
SOF4 | Sulfur tetrafluoride oxide | 123.6 | 122.1 | 1.5 |
B3PW91/6-31G for aOSF
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-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SOF4 | Sulfur tetrafluoride oxide | -2.5 |
Most positive difference | SOF4 | Sulfur tetrafluoride oxide | 1.5 |