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 | 93.6 | 2.5 |
F2SO | Thionyl Fluoride | 92.8 | 93.4 | -0.6 |
SF4 | Sulfur tetrafluoride | 173.1 | 167.9 | 5.2 |
SF4 | Sulfur tetrafluoride | 101.6 | 105.0 | -3.4 |
SF4 | Sulfur tetrafluoride | 87.8 | 86.3 | 1.5 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 117.2 | -4.4 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.5 | 1.2 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.1 | -0.7 |
SF2 | sulfur difluoride | 98.0 | 98.5 | -0.5 |
B3LYP/SDD for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SOF4 | Sulfur tetrafluoride oxide | -4.4 |
Most positive difference | SF4 | Sulfur tetrafluoride | 5.2 |