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 | 113.7 | -0.4 |
CBrCl3 | Methane, bromotrichloro- | 109.2 | 109.3 | -0.1 |
CBrClF2 | Methane, bromochlorodifluoro- | 112.3 | 111.6 | 0.7 |
CHFClBr | fluorochlorobromomethane | 112.1 | 111.9 | 0.2 |
B3LYP/cc-pVDZ for aClCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2BrCl | Methane, bromochloro- | -0.4 |
Most positive difference | CBrClF2 | Methane, bromochlorodifluoro- | 0.7 |