Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/CEP-121G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.96 | 0.96 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.98 | 0.98 | 0.98 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.968 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2O | Water | 0.963 |
Highest value | OH | Hydroxyl radical | 0.978 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.978 | 1 | 2 |
H2O | Water | 0.963 | 1 | 2 |
0.963 | 1 | 3 |