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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 |
---|---|---|---|---|
N(CH3)3 | Trimethylamine | 110.9 | 109.6 | 1.3 |
C5H5N | Pyridine | 116.7 | 118.2 | -1.5 |
CH3NHCH3 | Dimethylamine | 112.2 | 110.9 | 1.3 |
MP2/Sadlej_pVTZ for aCNC
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-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H5N | Pyridine | -1.5 |
Most positive difference | CH3NHCH3 | Dimethylamine | 1.3 |