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 |
HF/Def2TZVPP
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.55 | 2.60 | 2.65 | 2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.666 | 0.143 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Al2 | Aluminum diatomic | 2.556 |
Highest value | Al2+ | aluminum diatomic cation | 2.909 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Al2- | aluminum diatomic anion | 2.573 | 1 | 2 |
Al2 | Aluminum diatomic | 2.556 | 1 | 2 |
Al2+ | aluminum diatomic cation | 2.909 | 1 | 2 |
Al2H6 | dialane | 2.625 | 1 | 2 |