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 |
---|---|---|---|---|
HO2 | Hydroperoxy radical | 104.3 | 44.3 | 60.0 |
H2O2 | Hydrogen peroxide | 94.8 | 98.6 | -3.8 |
H2O3 | Hydrogen trioxide | 101.1 | 97.9 | 3.2 |
MP2/6-31G* for aHOO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2O2 | Hydrogen peroxide | -3.8 |
Most positive difference | HO2 | Hydroperoxy radical | 60.0 |