Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G(2df,p)
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.745 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiF | lithium fluoride | 1.564 |
Highest value | LiF+ | lithium fluoride cation | 2.010 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiF | lithium fluoride | 1.564 | 1 | 2 |
LiF+ | lithium fluoride cation | 2.010 | 1 | 2 |
Li2F2 | Lithium fluoride dimer | 1.723 | 1 | 3 |
1.723 | 1 | 4 | ||
1.723 | 2 | 3 | ||
1.723 | 2 | 4 |