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 |
---|---|---|---|---|
SO2F2 | Sulfuryl fluoride | 96.1 | 94.7 | 1.4 |
F2SO | Thionyl Fluoride | 92.8 | 93.0 | -0.1 |
SOF4 | Sulfur tetrafluoride oxide | 112.8 | 111.7 | 1.1 |
SOF4 | Sulfur tetrafluoride oxide | 85.7 | 85.5 | 0.2 |
SF5Cl | sulfur chloropentafluoride | 88.4 | 89.2 | -0.8 |
LSDA/TZVP for aFSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF5Cl | sulfur chloropentafluoride | -0.8 |
Most positive difference | SO2F2 | Sulfuryl fluoride | 1.4 |