Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.283 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2 | Oxygen diatomic | 1.214 |
Highest value | O2- | oxygen diatomic anion | 1.358 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.358 | 1 | 2 |
O2 | Oxygen diatomic | 1.214 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.338 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.240 | 1 | 2 |
O3 | Ozone | 1.274 | 1 | 2 |
1.274 | 1 | 3 |