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 | ||||||||||||||||||||||||||||||||||||||||
-0.060 | -0.055 | -0.050 | -0.045 | -0.040 | -0.035 | -0.030 | -0.025 | -0.020 | -0.015 | -0.010 | -0.005 | 0.000 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | O2- | oxygen diatomic anion | -0.057 |
Most positive difference | HO2 | Hydroperoxy radical | -0.018 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
O2- | oxygen diatomic anion | 1.350 | -0.057 |
O2 | Oxygen diatomic | 1.208 | -0.045 |
O2+ | diatomic oxygen cation | 1.116 | -0.041 |
HO2 | Hydroperoxy radical | 1.331 | -0.018 |