Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pCVTZ
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.105 | 0.444 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H3AlO3 | Aluminum hydroxide | 0.957 |
Highest value | HClO3 | Chloric Acid | 2.507 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2O | Water | 0.961 | 1 | 2 |
0.961 | 1 | 3 | ||
HO2 | Hydroperoxy radical | 0.975 | 1 | 3 |
HOCl | hypochlorous acid | 0.967 | 1 | 2 |
HClO3 | Chloric Acid | 2.507 | 2 | 5 |
H3AlO3 | Aluminum hydroxide | 0.957 | 2 | 5 |
0.957 | 3 | 6 | ||
0.957 | 4 | 7 | ||
HClO4 | perchloric acid | 0.972 | 3 | 6 |
H2SO4 | Sulfuric acid | 0.968 | 4 | 7 |
0.968 | 5 | 6 |