Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/SDD
5 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
3 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
1 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
0.98 | 0.99 | 0.99 | 1.00 | 1.00 | 1.01 | 1.01 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.988 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2O | Water | 0.980 |
Highest value | OH | Hydroxyl radical | 1.004 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 1.004 | 1 | 2 |
H2O | Water | 0.980 | 1 | 2 |
0.980 | 1 | 3 |