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 | 94.7 | 1.4 |
F2SO | Thionyl Fluoride | 92.8 | 93.3 | -0.5 |
SF4 | Sulfur tetrafluoride | 173.1 | 173.4 | -0.3 |
SF4 | Sulfur tetrafluoride | 101.6 | 100.4 | 1.1 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.9 | -0.1 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 117.3 | -4.5 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.8 | 0.9 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 90.0 | -1.6 |
SF2 | sulfur difluoride | 98.0 | 102.0 | -3.9 |
BLYP/3-21G* for aFSF
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0 | ||||||||||||||||||||||||||||||||||||||||
-4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SOF4 | Sulfur tetrafluoride oxide | -4.5 |
Most positive difference | SO2F2 | Sulfuryl fluoride | 1.4 |