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 |
B3LYP/cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.60 | 0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.039 | 0.466 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HD | Deuterium hydride | 0.742 |
Highest value | NH3NH3 | Ammonia Dimer | 2.298 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 0.959 | 1 | 2 |
H2 | Hydrogen diatomic | 0.742 | 1 | 2 |
H2+ | Hydrogen cation | 1.115 | 1 | 2 |
D2 | Deuterium diatomic | 0.742 | 1 | 2 |
HD | Deuterium hydride | 0.742 | 1 | 2 |
H2Ar | H2 Ar dimer | 0.742 | 2 | 3 |
NH3NH3 | Ammonia Dimer | 2.298 | 1 | 3 |
1.004 | 3 | 7 | ||
1.004 | 3 | 8 |