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 | 92.5 | 3.6 |
F2SO | Thionyl Fluoride | 92.8 | 91.2 | 1.6 |
SF4 | Sulfur tetrafluoride | 173.1 | 160.0 | 13.1 |
SF4 | Sulfur tetrafluoride | 101.6 | 113.4 | -11.9 |
SF4 | Sulfur tetrafluoride | 87.8 | 84.5 | 3.3 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 115.4 | -2.6 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.4 | 1.3 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.2 | -0.8 |
SF2 | sulfur difluoride | 98.0 | 99.0 | -1.0 |
MP2=FULL/6-31G for aFSF
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-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -11.9 |
Most positive difference | SF4 | Sulfur tetrafluoride | 13.1 |