Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.025 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Be(OH)2 | Beryllium hydroxide | 0.954 |
Highest value | CH3OH- | Methyl alcohol anion | 1.784 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 1.006 | 1 | 2 |
OH | Hydroxyl radical | 0.991 | 1 | 2 |
HO2 | Hydroperoxy radical | 0.989 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.038 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.955 | 1 | 3 |
NOH | Hydroxyimidogen | 0.986 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.031 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.999 | 2 | 3 |
HOBr+ | Hypobromous acid cation | 1.003 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.020 | 1 | 3 |
1.020 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.977 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 0.999 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.784 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 1.005 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.993 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.981 | 2 | 5 |
0.983 | 2 | 6 | ||
Be(OH)2 | Beryllium hydroxide | 0.954 | 2 | 4 |
0.954 | 3 | 5 | ||
CH2OOH | CH2OOH radical | 0.989 | 3 | 6 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.978 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 0.982 | 1 | 4 |
HSO3 | Hydroxysulfonyl radical | 0.994 | 2 | 5 |