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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/cc-pVTZ
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| 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.123 | 0.076 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NaOCH3 | Sodium methoxide | 1.979 |
| Highest value | Na2CO3 | Sodium Carbonate | 2.213 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NaO | sodium monoxide | 2.080 | 1 | 2 |
| Na2O | disodium monoxide | 2.014 | 1 | 2 |
| 2.014 | 1 | 3 | ||
| NaO2 | Sodium superoxide | 2.196 | 1 | 2 |
| 2.196 | 1 | 3 | ||
| NaOCH3 | Sodium methoxide | 1.979 | 1 | 2 |
| Na2O2 | disodium dioxide | 2.112 | 1 | 3 |
| 2.112 | 1 | 4 | ||
| 2.112 | 2 | 3 | ||
| 2.112 | 2 | 4 | ||
| Na2CO3 | Sodium Carbonate | 2.213 | 2 | 5 |
| 2.213 | 2 | 6 | ||
| 2.181 | 3 | 5 | ||
| 2.181 | 4 | 6 |