Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HO2 | Hydroperoxy radical | 104.3 | 104.6 | -0.3 |
H2O2 | Hydrogen peroxide | 94.8 | 100.6 | -5.8 |
H2O3 | Hydrogen trioxide | 101.1 | 101.8 | -0.7 |
CCSD/cc-pVQZ for aHOO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5.5 | -5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2O2 | Hydrogen peroxide | -5.8 |
Most positive difference | HO2 | Hydroperoxy radical | -0.3 |