Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G3MP2
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0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.998 | 0.206 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgOH | magnesium hydroxide | 0.938 |
Highest value | H2OH2O | water dimer | 2.025 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.959 | 1 | 2 |
OH+ | hydoxyl cation | 1.013 | 1 | 2 |
H2O | Water | 0.947 | 1 | 2 |
0.947 | 1 | 3 | ||
H2O+ | water cation | 0.988 | 1 | 2 |
0.988 | 1 | 3 | ||
H3O+ | hydronium cation | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
0.969 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.938 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.953 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.940 | 1 | 3 |
MgOH | magnesium hydroxide | 0.938 | 1 | 3 |
HOF | Hypofluorous acid | 0.952 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.949 | 1 | 3 |
0.949 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.946 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 0.965 | 2 | 5 |
NH2OH | hydroxylamine | 0.946 | 2 | 3 |
H2OH2O | water dimer | 0.952 | 1 | 2 |
2.025 | 1 | 3 | ||
0.947 | 2 | 4 | ||
0.948 | 3 | 5 | ||
0.948 | 3 | 6 | ||
HCOOH | Formic acid | 0.953 | 2 | 5 |
HNO3 | Nitric acid | 0.955 | 2 | 5 |