Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
PBEPBE/Def2TZVPP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.62 | 1.62 | 1.63 | 1.63 | 1.64 | 1.64 | 1.65 | 1.65 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.640 | 0.009 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HI | Hydrogen iodide | 1.625 |
Highest value | HI+ | Hydrogen iodide cation | 1.649 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HI | Hydrogen iodide | 1.625 | 1 | 2 |
HI+ | Hydrogen iodide cation | 1.649 | 1 | 2 |
H2I+ | Iodonium | 1.644 | 1 | 2 |
1.644 | 1 | 3 |