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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2Br2 | dibromomethane | 112.9 | 106.1 | 6.8 |
CHBr3 | bromoform | 111.7 | 107.7 | 4.0 |
CBr4 | Carbon tetrabromide | 109.5 | 109.5 | -0.0 |
COBr2 | Carbonic dibromide | 112.3 | 113.8 | -1.6 |
mPW1PW91/STO-3G for aBrCBr
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-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | COBr2 | Carbonic dibromide | -1.6 |
Most positive difference | CH2Br2 | dibromomethane | 6.8 |