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(T)/Def2TZVPP
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.034 | 0.262 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 0.948 |
Highest value | HClO3 | Chloric Acid | 2.481 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2O- | water anion | 1.002 | 1 | 2 |
1.002 | 1 | 3 | ||
H2O | Water | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
H2O+ | water cation | 1.000 | 1 | 2 |
1.000 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.948 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.951 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.981 | 2 | 3 |
KOH | Potassium hydroxide | 0.949 | 2 | 3 |
HOF | Hypofluorous acid | 0.967 | 1 | 2 |
HOCl | hypochlorous acid | 0.964 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.988 | 1 | 2 |
HOI | Hypoiodous acid | 0.963 | 1 | 3 |
H2O2 | Hydrogen peroxide | 0.964 | 1 | 3 |
0.964 | 2 | 4 | ||
H2OO | water oxide | 0.966 | 1 | 3 |
0.966 | 1 | 4 | ||
NH2OH | hydroxylamine | 0.959 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.978 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.986 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.971 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.976 | 2 | 5 |
0.976 | 2 | 6 | ||
SiH3OH | silanol | 0.957 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
0.965 | 2 | 4 | ||
0.966 | 2 | 5 | ||
0.965 | 3 | 6 | ||
0.966 | 3 | 7 | ||
O3H+ | protonated ozone | 1.871 | 2 | 4 |
HCOOH | Formic acid | 0.963 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.952 | 2 | 4 |
0.952 | 3 | 5 | ||
HOCHNH | hydroxymethylimine | 0.960 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.983 | 3 | 6 |
CH2FOH | fluoromethanol | 0.961 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.971 | 2 | 7 |
HNO3 | Nitric acid | 0.970 | 2 | 5 |
HClO3 | Chloric Acid | 2.481 | 2 | 5 |
HOCH2CN | cyanomethanol | 0.961 | 3 | 6 |
CH3C(OH)=NH | Ethaninidic acid | 0.966 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.961 | 3 | 9 |