Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.622 | 0.116 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiF | lithium fluoride | 1.442 |
Highest value | LiF+ | lithium fluoride cation | 1.841 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiF | lithium fluoride | 1.442 | 1 | 2 |
LiF+ | lithium fluoride cation | 1.841 | 1 | 2 |
Li2F2 | Lithium fluoride dimer | 1.613 | 1 | 3 |
1.613 | 1 | 4 | ||
1.613 | 2 | 3 | ||
1.613 | 2 | 4 |