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 |
SF4 | Sulfur tetrafluoride | 173.1 | 171.4 | 1.7 |
SF4 | Sulfur tetrafluoride | 101.6 | 101.0 | 0.5 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.3 | 0.6 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 114.6 | -1.8 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.1 | 0.6 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.5 | -1.1 |
SF2 | sulfur difluoride | 98.0 | 100.5 | -2.4 |
B2PLYP/3-21G* for aFSF
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF2 | sulfur difluoride | -2.4 |
Most positive difference | SF4 | Sulfur tetrafluoride | 1.7 |