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 | 95.0 | 1.1 |
F2SO | Thionyl Fluoride | 92.8 | 92.6 | 0.2 |
SF4 | Sulfur tetrafluoride | 173.1 | 172.1 | 0.9 |
SF4 | Sulfur tetrafluoride | 101.6 | 101.6 | -0.1 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.5 | 0.3 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 113.4 | -0.6 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.4 | 0.3 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.2 | -0.8 |
SF2 | sulfur difluoride | 98.0 | 99.3 | -1.3 |
mPW1PW91/6-311G** for aFSF
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-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF2 | sulfur difluoride | -1.3 |
Most positive difference | SO2F2 | Sulfuryl fluoride | 1.1 |