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 |
---|---|---|---|---|
F2SO | Thionyl Fluoride | 92.8 | 92.9 | -0.1 |
SF4 | Sulfur tetrafluoride | 173.1 | 171.6 | 1.5 |
SF4 | Sulfur tetrafluoride | 101.6 | 102.1 | -0.5 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.4 | 0.4 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 112.5 | 0.3 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.9 | -0.2 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.4 | -1.0 |
SF2 | sulfur difluoride | 98.0 | 98.0 | 0.1 |
CISD/cc-pV(T+d)Z for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF5Cl | sulfur chloropentafluoride | -1.0 |
Most positive difference | SF4 | Sulfur tetrafluoride | 1.5 |