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 |
B3LYPultrafine/CEP-121G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.97 | 0.97 | 0.97 | 0.97 | 0.98 | 0.98 | 0.98 | 0.98 | 0.98 | 0.99 | 0.99 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.975 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2ONH3 | Water Ammonia Dimer | 0.968 |
Highest value | OH | Hydroxyl radical | 0.984 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.984 | 1 | 2 |
H2O | Water | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
H2ONH3 | Water Ammonia Dimer | 0.983 | 1 | 2 |
0.968 | 2 | 4 |