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 |
---|---|---|---|---|
SF6 | Sulfur Hexafluoride | 90.0 | 90.0 | 0.0 |
SF6 | Sulfur Hexafluoride | 180.0 | 180.0 | 0.0 |
SO2F2 | Sulfuryl fluoride | 96.1 | 93.4 | 2.7 |
F2SO | Thionyl Fluoride | 92.8 | 92.4 | 0.4 |
SF4 | Sulfur tetrafluoride | 173.1 | 163.6 | 9.5 |
SF4 | Sulfur tetrafluoride | 101.6 | 107.0 | -5.5 |
SF4 | Sulfur tetrafluoride | 87.8 | 85.1 | 2.7 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 116.3 | -3.5 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.5 | 1.2 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 90.0 | -1.6 |
SF2 | sulfur difluoride | 98.0 | 99.3 | -1.3 |
mPW1PW91/3-21G for aFSF
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-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -5.5 |
Most positive difference | SF4 | Sulfur tetrafluoride | 9.5 |