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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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.4 | -0.3 |
B2PLYP=FULL/SDD for aHCH
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-0.3 | -0.25 | -0.2 | -0.15 | -0.1 | -0.05 | 5.55111512312578E-17 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CO | Formaldehyde | -0.3 |
Most positive difference | H2CO | Formaldehyde | -0.3 |