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 |
---|---|---|---|---|
ClF3 | Chlorine trifluoride | 87.5 | 120.0 | -32.6 |
ClF3 | Chlorine trifluoride | 174.9 | 120.0 | 54.9 |
ClF5 | chlorinepentafluoride | 86.5 | 85.4 | 1.1 |
B97D3/3-21G for aFClF
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0 | ||||||||||||||||||||||||||||||||||||||||
-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 | ClF3 | Chlorine trifluoride | -32.6 |
Most positive difference | ClF3 | Chlorine trifluoride | 54.9 |