Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | 0.010 | 0.012 | 0.014 | 0.016 | 0.018 | 0.020 | 0.022 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | H2O2 | Hydrogen peroxide | 0.007 |
Most positive difference | O2 | Oxygen diatomic | 0.023 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
H2O2 | Hydrogen peroxide | 1.475 | 0.007 |
O3 | Ozone | 1.278 | 0.016 |
HO2 | Hydroperoxy radical | 1.331 | 0.021 |
O2- | oxygen diatomic anion | 1.350 | 0.023 |
O2 | Oxygen diatomic | 1.208 | 0.023 |