Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/STO-3G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.884 | 0.131 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaF | sodium fluoride | 1.753 |
Highest value | NaF+ | sodium fluoride cation | 2.015 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaF | sodium fluoride | 1.753 | 1 | 2 |
NaF+ | sodium fluoride cation | 2.015 | 1 | 2 |