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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 |
CCSD/3-21G
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1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.387 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2 | Oxygen diatomic | 1.317 |
Highest value | HO2 | Hydroperoxy radical | 1.457 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2 | Oxygen diatomic | 1.317 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.457 | 1 | 2 |