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 | 161.0 | 12.1 |
SF4 | Sulfur tetrafluoride | 101.6 | 109.8 | -8.3 |
SF4 | Sulfur tetrafluoride | 87.8 | 84.6 | 3.2 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 116.7 | -3.9 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 84.5 | 1.2 |
SF2 | sulfur difluoride | 98.0 | 98.3 | -0.2 |
MP3=FULL/3-21G for aFSF
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-10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -8.3 |
Most positive difference | SF4 | Sulfur tetrafluoride | 12.1 |