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 | 85.3 | 2.1 |
ClF3 | Chlorine trifluoride | 174.9 | 170.6 | 4.3 |
ClOF3 | Chlorine trifluoride oxide | 87.9 | 93.5 | -5.6 |
B2PLYP=FULLultrafine/3-21G for aFClF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClOF3 | Chlorine trifluoride oxide | -5.6 |
Most positive difference | ClF3 | Chlorine trifluoride | 4.3 |