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 | 93.3 | 2.8 |
F2SO | Thionyl Fluoride | 92.8 | 91.2 | 1.6 |
SF4 | Sulfur tetrafluoride | 173.1 | 162.2 | 10.9 |
SF4 | Sulfur tetrafluoride | 101.6 | 108.5 | -6.9 |
SF4 | Sulfur tetrafluoride | 87.8 | 84.8 | 3.0 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 116.4 | -3.6 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.6 | 1.1 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.9 | -1.5 |
SF2 | sulfur difluoride | 98.0 | 98.2 | -0.1 |
CID/3-21G for aFSF
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-8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -6.9 |
Most positive difference | SF4 | Sulfur tetrafluoride | 10.9 |