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(T)/3-21G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.99 | 0.99 | 1.00 | 1.00 | 1.01 | 1.01 | 1.02 | 1.02 | 1.03 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.000 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaOH | Calcium monohydroxide | 0.987 |
Highest value | OH | Hydroxyl radical | 1.016 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 1.016 | 1 | 2 |
H2O | Water | 0.994 | 1 | 2 |
0.994 | 1 | 3 | ||
HO2 | Hydroperoxy radical | 1.007 | 1 | 3 |
CaOH | Calcium monohydroxide | 0.987 | 2 | 3 |