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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
SF4 | Sulfur tetrafluoride | 173.1 | 138.0 | 35.0 |
SF4 | Sulfur tetrafluoride | 101.6 | 138.0 | -36.5 |
SF4 | Sulfur tetrafluoride | 87.8 | 82.6 | 5.2 |
CISD/STO-3G for aFSF
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0 | ![]() |
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-40 | -30 | -20 | -10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SF4 | Sulfur tetrafluoride | -36.5 |
Most positive difference | SF4 | Sulfur tetrafluoride | 35.0 |