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 |
---|---|---|---|---|
F2SO | Thionyl Fluoride | 106.8 | 102.2 | 4.6 |
SOF4 | Sulfur tetrafluoride oxide | 97.7 | 108.7 | -11.0 |
SOF4 | Sulfur tetrafluoride oxide | 123.6 | 108.7 | 14.9 |
M06-2X/STO-3G for aOSF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SOF4 | Sulfur tetrafluoride oxide | -11.0 |
Most positive difference | SOF4 | Sulfur tetrafluoride oxide | 14.9 |