Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.091 | 0.196 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaO | sodium monoxide | 1.851 |
Highest value | NaO- | sodium oxide anion | 2.660 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaO- | sodium oxide anion | 2.660 | 1 | 2 |
NaO | sodium monoxide | 1.851 | 1 | 2 |
NaO+ | sodium oxide cation | 1.909 | 1 | 2 |
NaOH | sodium hydroxide | 1.935 | 1 | 2 |
Na2O | disodium monoxide | 2.003 | 1 | 2 |
2.003 | 1 | 3 | ||
NaO2 | Sodium superoxide | 2.145 | 1 | 2 |
2.145 | 1 | 3 | ||
NaOCH3 | Sodium methoxide | 1.940 | 1 | 2 |
Na2CO3 | Sodium Carbonate | 2.164 | 2 | 5 |
2.134 | 3 | 5 | ||
2.164 | 2 | 6 | ||
2.134 | 4 | 6 |