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 | 172.4 | 0.6 |
SF4 | Sulfur tetrafluoride | 101.6 | 101.3 | 0.2 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.6 | 0.2 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 110.4 | 2.4 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.6 | 0.1 |
SF2 | sulfur difluoride | 98.0 | 98.3 | -0.3 |
B2PLYP=FULLultrafine/aug-cc-pVDZ for aFSF
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-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF2 | sulfur difluoride | -0.3 |
Most positive difference | SOF4 | Sulfur tetrafluoride oxide | 2.4 |