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-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.428 | 0.366 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O3H+ | protonated ozone | 1.176 |
Highest value | O3H+ | protonated ozone | 2.434 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.372 | 1 | 2 |
O2 | Oxygen diatomic | 1.222 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.348 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.249 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.484 | 1 | 2 |
O3 | Ozone | 1.284 | 1 | 2 |
1.284 | 1 | 3 | ||
O3H+ | protonated ozone | 1.176 | 1 | 2 |
2.434 | 1 | 3 |