Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
6 | |||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.045 | 0.161 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaOH | sodium hydroxide | 1.870 |
Highest value | NaO+ | sodium oxide cation | 2.505 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaO- | sodium oxide anion | 1.947 | 1 | 2 |
NaO | sodium monoxide | 1.887 | 1 | 2 |
NaO+ | sodium oxide cation | 2.505 | 1 | 2 |
NaOH | sodium hydroxide | 1.870 | 1 | 2 |
Na2O | disodium monoxide | 1.946 | 1 | 2 |
1.946 | 1 | 3 | ||
NaO2 | Sodium superoxide | 2.093 | 1 | 2 |
2.093 | 1 | 3 | ||
NaOCH3 | Sodium methoxide | 1.891 | 1 | 2 |
Na2CO3 | Sodium Carbonate | 2.103 | 2 | 5 |
2.101 | 3 | 5 | ||
2.103 | 2 | 6 | ||
2.101 | 4 | 6 |