Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.285 | 0.144 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOO+ | chloroperoxy cation | 1.172 |
Highest value | HO2- | Hydroperoxy anion | 1.533 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2 | Oxygen diatomic | 1.219 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.533 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.172 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.217 | 2 | 3 |