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 | 171.0 | 2.0 |
SF4 | Sulfur tetrafluoride | 101.6 | 101.3 | 0.3 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.2 | 0.6 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 115.9 | -3.1 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.0 | 0.7 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.6 | -1.2 |
SF2 | sulfur difluoride | 98.0 | 101.0 | -2.9 |
TPSSh/3-21G* for aFSF
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8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SOF4 | Sulfur tetrafluoride oxide | -3.1 |
Most positive difference | SF4 | Sulfur tetrafluoride | 2.0 |