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 |
---|---|---|---|---|
SF5Cl | sulfur chloropentafluoride | 91.6 | 90.4 | 1.2 |
SFCl | Sulfur chloride fluoride | 100.7 | 103.1 | -2.4 |
TPSSh/3-21G* for aFSCl
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SFCl | Sulfur chloride fluoride | -2.4 |
Most positive difference | SF5Cl | sulfur chloropentafluoride | 1.2 |