Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.334 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2 | Oxygen diatomic | 1.194 |
Highest value | O2-- | dioxygen dianion | 1.498 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.498 | 1 | 2 |
O2 | Oxygen diatomic | 1.194 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.312 | 1 | 2 |