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 | 89.8 | -2.3 |
ClF3 | Chlorine trifluoride | 174.9 | 179.6 | -4.7 |
ClF5 | chlorinepentafluoride | 86.5 | 87.4 | -0.9 |
ClOF3 | Chlorine trifluoride oxide | 87.9 | 88.1 | -0.2 |
BLYP/6-311G** for aFClF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClF3 | Chlorine trifluoride | -4.7 |
Most positive difference | ClOF3 | Chlorine trifluoride oxide | -0.2 |