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 | 78.7 | 8.8 |
ClF3 | Chlorine trifluoride | 174.9 | 157.3 | 17.6 |
ClF5 | chlorinepentafluoride | 86.5 | 81.3 | 5.2 |
ClOF3 | Chlorine trifluoride oxide | 87.9 | 79.9 | 8.0 |
mPW1PW91/STO-3G for aFClF
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClF5 | chlorinepentafluoride | 5.2 |
Most positive difference | ClF3 | Chlorine trifluoride | 17.6 |