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 | 86.1 | 1.3 |
ClF3 | Chlorine trifluoride | 174.9 | 172.3 | 2.6 |
ClOF3 | Chlorine trifluoride oxide | 87.9 | 85.3 | 2.6 |
M06-2X/6-311G* for aFClF
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8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClF3 | Chlorine trifluoride | 1.3 |
Most positive difference | ClF3 | Chlorine trifluoride | 2.6 |