Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-311+G(3df,2p)
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.249 | 0.361 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaF | sodium fluoride | 1.963 |
Highest value | NaF+ | sodium fluoride cation | 2.758 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaF- | sodium fluoride anion | 2.027 | 1 | 2 |
NaF | sodium fluoride | 1.963 | 1 | 2 |
NaF+ | sodium fluoride cation | 2.758 | 1 | 2 |