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 |
---|---|---|---|---|
CH2BrCl | Methane, bromochloro- | 113.3 | 114.3 | -1.0 |
CHFClBr | fluorochlorobromomethane | 112.1 | 111.2 | 0.9 |
wB97X-D/STO-3G for aClCBr
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8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2BrCl | Methane, bromochloro- | -1.0 |
Most positive difference | CHFClBr | fluorochlorobromomethane | 0.9 |