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 | 83.6 | 3.9 |
ClF3 | Chlorine trifluoride | 174.9 | 167.1 | 7.8 |
ClF5 | chlorinepentafluoride | 86.5 | 83.4 | 3.1 |
ClOF3 | Chlorine trifluoride oxide | 87.9 | 83.0 | 4.9 |
CCD/6-31G for aFClF
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-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClF5 | chlorinepentafluoride | 3.1 |
Most positive difference | ClF3 | Chlorine trifluoride | 7.8 |