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 | 114.3 | -1.4 |
CHBr3 | bromoform | 111.7 | 112.1 | -0.4 |
CBr4 | Carbon tetrabromide | 109.5 | 109.5 | -0.0 |
COBr2 | Carbonic dibromide | 112.3 | 111.7 | 0.6 |
MP2/3-21G for aBrCBr
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Br2 | dibromomethane | -1.4 |
Most positive difference | COBr2 | Carbonic dibromide | 0.6 |