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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 |
---|---|---|---|---|
H2CS | Thioformaldehyde | 116.5 | 115.7 | 0.8 |
CH2Cl | chloromethyl radical | 122.6 | 122.9 | -0.3 |
ROHF/cc-pV(T+d)Z for aHCH
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-0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl | chloromethyl radical | -0.3 |
Most positive difference | H2CS | Thioformaldehyde | 0.8 |