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 | 92.2 | 3.9 |
F2SO | Thionyl Fluoride | 92.8 | 90.0 | 2.8 |
SF4 | Sulfur tetrafluoride | 173.1 | 137.6 | 35.5 |
SF4 | Sulfur tetrafluoride | 101.6 | 137.6 | -36.0 |
SF4 | Sulfur tetrafluoride | 87.8 | 82.5 | 5.3 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 108.1 | 4.7 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.4 | 0.3 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.7 | -1.3 |
SF2 | sulfur difluoride | 98.0 | 95.1 | 3.0 |
B3PW91/STO-3G for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-40 | -30 | -20 | -10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -36.0 |
Most positive difference | SF4 | Sulfur tetrafluoride | 35.5 |