Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-31G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
0.98 | 0.98 | 0.98 | 0.98 | 0.98 | 0.99 | 0.99 | 0.99 | 0.99 | 0.99 | 1.00 | 1.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.986 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2O | Water | 0.976 |
Highest value | OH | Hydroxyl radical | 0.995 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.995 | 1 | 2 |
H2O | Water | 0.976 | 1 | 2 |
0.976 | 1 | 3 | ||
HO2 | Hydroperoxy radical | 0.991 | 1 | 3 |
H2O2 | Hydrogen peroxide | 0.988 | 1 | 3 |
0.988 | 2 | 4 | ||
HNO2 | Nitrous acid | 0.990 | 1 | 2 |