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 | 171.3 | 1.7 |
SF4 | Sulfur tetrafluoride | 101.6 | 102.0 | -0.5 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.3 | 0.5 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 111.7 | 1.1 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.6 | 0.1 |
SF2 | sulfur difluoride | 98.0 | 98.2 | -0.2 |
MP3=FULL/6-311G** for aFSF
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-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -0.5 |
Most positive difference | SF4 | Sulfur tetrafluoride | 1.7 |