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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 |
---|---|---|---|---|
CH2O2 | Dioxirane | 56.9 | 57.8 | -0.9 |
H2COO | Dioxymethyl radical | 118.0 | 119.3 | -1.3 |
wB97X-D/cc-pVDZ for aCOO
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-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2COO | Dioxymethyl radical | -1.3 |
Most positive difference | CH2O2 | Dioxirane | -0.9 |