Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/LANL2DZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | 3.10 | 3.15 | 3.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.980 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | I2+ | Iodine diatomic cation | 2.783 |
Highest value | I3- | triiodide | 3.137 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
I2 | Iodine diatomic | 2.863 | 1 | 2 |
I2+ | Iodine diatomic cation | 2.783 | 1 | 2 |
I3- | triiodide | 3.137 | 1 | 2 |
3.137 | 1 | 3 |