Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-31G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||
1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.133 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaOH | sodium hydroxide | 1.977 |
Highest value | NaO2 | Sodium superoxide | 2.237 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaO- | sodium oxide anion | 2.079 | 1 | 2 |
NaO | sodium monoxide | 2.146 | 1 | 2 |
NaOH | sodium hydroxide | 1.977 | 1 | 2 |
Na2O | disodium monoxide | 2.023 | 1 | 2 |
2.023 | 1 | 3 | ||
NaO2 | Sodium superoxide | 2.237 | 1 | 2 |
2.237 | 1 | 3 | ||
NaOCH3 | Sodium methoxide | 1.994 | 1 | 2 |
Na2CO3 | Sodium Carbonate | 2.221 | 2 | 5 |
2.216 | 3 | 5 | ||
2.221 | 2 | 6 | ||
2.216 | 4 | 6 |