Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
ROHF/TZVP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.225 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.063 |
Highest value | HO2 | Hydroperoxy radical | 1.309 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.289 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.063 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.309 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.202 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.250 | 1 | 2 |
LiO2 | Lithium dioxide | 1.285 | 2 | 3 |
NaO2 | Sodium superoxide | 1.289 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.115 | 1 | 2 |