Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/cc-pVDZ
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.085 | 0.300 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 0.958 |
Highest value | H2COO | Dioxymethyl radical | 2.048 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.987 | 1 | 2 |
OH | Hydroxyl radical | 0.980 | 1 | 2 |
H2O | Water | 0.967 | 1 | 2 |
0.967 | 1 | 3 | ||
H3O+ | hydronium cation | 0.984 | 1 | 2 |
0.984 | 1 | 3 | ||
0.984 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.958 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.979 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.018 | 1 | 3 |
NOH | Hydroxyimidogen | 0.976 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.025 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 1.001 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.990 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.998 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.972 | 1 | 3 |
0.972 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.967 | 2 | 5 |
NH2OH | hydroxylamine | 0.967 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.986 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.603 | 2 | 6 |
H2OH2O | water dimer | 0.971 | 1 | 2 |
1.961 | 1 | 3 | ||
0.966 | 2 | 4 | ||
0.968 | 3 | 5 | ||
0.968 | 3 | 6 | ||
O3H+ | protonated ozone | 1.004 | 2 | 4 |
NNOH+ | Nitrous Oxide, O-protonated | 0.995 | 3 | 4 |
HCOOH | Formic acid | 0.976 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.962 | 2 | 4 |
0.962 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.048 | 1 | 3 |
2.000 | 1 | 4 | ||
CH2BOH | hydroxy(methylene)borane | 0.970 | 3 | 6 |
NH2COOH | Carbamic acid | 0.971 | 4 | 7 |