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 | 104.3 | 0.0 |
CCSD(T)=FULL/aug-cc-pCVTZ for aHOO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.002 | 0 | 0.002 | 0.004 | 0.006 | 0.008 | 0.01 | 0.012 | 0.014 | 0.016 | 0.018 | 0.02 | 0.022 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HO2 | Hydroperoxy radical | 0.0 |
Most positive difference | HO2 | Hydroperoxy radical | 0.0 |