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 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 111.8 | 1.0 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.7 | -0.0 |
SF2 | sulfur difluoride | 98.0 | 98.3 | -0.2 |
QCISD(T)=FULL/cc-pVTZ for aFSF
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF2 | sulfur difluoride | -0.2 |
Most positive difference | SOF4 | Sulfur tetrafluoride oxide | 1.0 |