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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
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 | 92.4 | 3.7 |
F2SO | Thionyl Fluoride | 92.8 | 92.7 | 0.2 |
SF4 | Sulfur tetrafluoride | 173.1 | 164.4 | 8.7 |
SF4 | Sulfur tetrafluoride | 101.6 | 108.5 | -6.9 |
SF4 | Sulfur tetrafluoride | 87.8 | 85.5 | 2.4 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 116.3 | -3.5 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.3 | 1.4 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 88.7 | -0.3 |
SF2 | sulfur difluoride | 98.0 | 98.6 | -0.5 |
MP2/CEP-121G for aFSF
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-8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -6.9 |
Most positive difference | SF4 | Sulfur tetrafluoride | 8.7 |