Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVQZ
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0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.994 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 0.946 |
Highest value | O3H+ | protonated ozone | 1.849 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.961 | 1 | 2 |
OH | Hydroxyl radical | 0.968 | 1 | 2 |
OH+ | hydoxyl cation | 1.026 | 1 | 2 |
H2O- | water anion | 0.963 | 1 | 2 |
0.963 | 1 | 3 | ||
H2O | Water | 0.956 | 1 | 2 |
0.956 | 1 | 3 | ||
H2O+ | water cation | 0.997 | 1 | 2 |
0.997 | 1 | 3 | ||
HDO | Water-d1 | 0.956 | 1 | 2 |
0.956 | 1 | 3 | ||
H3O+ | hydronium cation | 0.974 | 1 | 2 |
0.974 | 1 | 3 | ||
0.974 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.946 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.968 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.007 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.947 | 1 | 3 |
NOH | Hydroxyimidogen | 0.966 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.012 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.987 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.978 | 2 | 3 |
HOF | Hypofluorous acid | 0.964 | 1 | 2 |
HOCl | hypochlorous acid | 0.961 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.985 | 1 | 2 |
HOBr | Hypobromous acid | 0.961 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 0.979 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.960 | 1 | 3 |
0.960 | 2 | 4 | ||
H2O2+ | Hydrogen peroxide cation | 0.989 | 1 | 3 |
0.989 | 2 | 4 | ||
HOCH | hydroxycarbene | 0.962 | 2 | 4 |
HOSH | hydrogen thioperoxide | 0.958 | 2 | 4 |
CH2OH+ | hydroxymethyl cation | 0.976 | 2 | 5 |
NH2OH | hydroxylamine | 0.956 | 2 | 3 |
H2POH | Phosphinous acid | 0.955 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.983 | 2 | 6 |
O3H+ | protonated ozone | 1.849 | 2 | 4 |
HCOOH | Formic acid | 0.964 | 2 | 5 |