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/LANL2DZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.100 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaOH | sodium hydroxide | 1.940 |
Highest value | Na2CO3 | Sodium Carbonate | 2.201 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaO- | sodium oxide anion | 2.040 | 1 | 2 |
NaO | sodium monoxide | 2.097 | 1 | 2 |
NaOH | sodium hydroxide | 1.940 | 1 | 2 |
Na2O | disodium monoxide | 2.007 | 1 | 2 |
2.007 | 1 | 3 | ||
NaO2 | Sodium superoxide | 2.195 | 1 | 2 |
2.195 | 1 | 3 | ||
NaOCH3 | Sodium methoxide | 1.952 | 1 | 2 |
Na2CO3 | Sodium Carbonate | 2.201 | 2 | 5 |
2.186 | 3 | 5 | ||
2.201 | 2 | 6 | ||
2.186 | 4 | 6 |