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 |
---|---|---|---|---|
SF4 | Sulfur tetrafluoride | 173.1 | 172.7 | 0.3 |
SF4 | Sulfur tetrafluoride | 101.6 | 101.1 | 0.4 |
SF4 | Sulfur tetrafluoride | 87.8 | 87.7 | 0.1 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 112.1 | 0.7 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.8 | -0.1 |
SF2 | sulfur difluoride | 98.0 | 98.4 | -0.4 |
QCISD(T)=FULL/cc-pV(T+d)Z for aFSF
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF2 | sulfur difluoride | -0.4 |
Most positive difference | SOF4 | Sulfur tetrafluoride oxide | 0.7 |