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 |
---|---|---|---|---|
CH2Br2 | dibromomethane | 112.9 | 112.0 | 0.9 |
CHBr3 | bromoform | 111.7 | 110.8 | 0.9 |
CBr4 | Carbon tetrabromide | 109.5 | 109.5 | -0.0 |
COBr2 | Carbonic dibromide | 112.3 | 110.7 | 1.6 |
CISD/3-21G* for aBrCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CBr4 | Carbon tetrabromide | -0.0 |
Most positive difference | COBr2 | Carbonic dibromide | 1.6 |