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 | 113.5 | -0.2 |
CHFClBr | fluorochlorobromomethane | 112.1 | 112.2 | -0.1 |
B3LYP/6-311+G(3df,2p) for aClCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | -0.18 | -0.16 | -0.14 | -0.12 | -0.1 | -0.08 | -0.06 | -0.04 | -0.02 | 2.77555756156289E-17 | 0.02 | 0.04 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2BrCl | Methane, bromochloro- | -0.2 |
Most positive difference | CHFClBr | fluorochlorobromomethane | -0.1 |