Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/3-21G
120 | ||||||||||||||||||||||||||||||||||||||||
100 | ||||||||||||||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.124 | 0.308 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.975 |
Highest value | HClO3 | Chloric Acid | 3.002 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 1.071 | 1 | 2 |
OH | Hydroxyl radical | 1.029 | 1 | 2 |
OH+ | hydoxyl cation | 1.096 | 1 | 2 |
H2O- | water anion | 1.237 | 1 | 2 |
1.237 | 1 | 3 | ||
H2O | Water | 1.008 | 1 | 2 |
1.008 | 1 | 3 | ||
H2O+ | water cation | 1.052 | 1 | 2 |
1.052 | 1 | 3 | ||
HDO | Water-d1 | 1.008 | 1 | 2 |
1.008 | 1 | 3 | ||
H3O+ | hydronium cation | 1.002 | 1 | 2 |
1.002 | 1 | 3 | ||
1.002 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.987 | 1 | 3 |
HO2 | Hydroperoxy radical | 1.024 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.064 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.975 | 1 | 3 |
NOH | Hydroxyimidogen | 1.016 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.068 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 1.030 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 1.029 | 2 | 3 |
KOH | Potassium hydroxide | 1.002 | 2 | 3 |
HOF | Hypofluorous acid | 1.019 | 1 | 2 |
HOCl | hypochlorous acid | 1.021 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.047 | 1 | 2 |
HOI | Hypoiodous acid | 1.019 | 1 | 3 |
H2O2 | Hydrogen peroxide | 1.013 | 1 | 3 |
1.013 | 2 | 4 | ||
H2OO | water oxide | 1.055 | 1 | 3 |
1.055 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 1.016 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 1.005 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 1.025 | 2 | 5 |
NH2OH | hydroxylamine | 1.009 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 1.028 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.916 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 1.032 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 1.024 | 2 | 3 |
H2OH2O | water dimer | 1.035 | 1 | 2 |
1.865 | 1 | 3 | ||
1.007 | 2 | 4 | ||
1.032 | 3 | 5 | ||
1.011 | 3 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.019 | 2 | 5 |
1.019 | 2 | 6 | ||
SiH3OH | silanol | 1.000 | 2 | 6 |
H2ONH3 | Water Ammonia Dimer | 1.040 | 1 | 2 |
1.008 | 2 | 4 | ||
H5O2+ | Dihydroxonium ion | 1.204 | 1 | 2 |
1.204 | 1 | 3 | ||
0.994 | 2 | 4 | ||
0.994 | 2 | 5 | ||
0.994 | 3 | 6 | ||
0.994 | 3 | 7 | ||
HOCO | Hydrocarboxyl radical | 1.006 | 2 | 4 |
O3H+ | protonated ozone | 2.012 | 2 | 4 |
NNOH+ | Nitrous Oxide, O-protonated | 1.041 | 3 | 4 |
SO2H+ | protonated sulfur dioxide | 1.034 | 2 | 4 |
HCOOH | Formic acid | 1.013 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.985 | 2 | 4 |
0.985 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.080 | 1 | 3 |
2.040 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.105 | 1 | 3 |
1.999 | 1 | 4 | ||
CH2NOH | formaldoxime | 1.009 | 3 | 6 |
HOCHNH | hydroxymethylimine | 1.004 | 2 | 5 |
CH2COH+ | ketene, protonated | 1.029 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 1.004 | 3 | 6 |
CH2FOH | fluoromethanol | 1.007 | 3 | 6 |
H2OH2CO | water formaldehyde dimer | 1.019 | 1 | 2 |
1.859 | 1 | 3 | ||
1.007 | 2 | 4 | ||
NH2CHOH+ | Formamide, O-protonated | 1.013 | 2 | 7 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.004 | 3 | 8 |
CH3CHOH+ | acetaldehyde, protonated | 1.019 | 3 | 8 |
NH2CH2OH | aminomethanol | 1.010 | 3 | 8 |
H2OCH3OH | water methanol dimer | 1.026 | 1 | 2 |
1.700 | 1 | 3 | ||
1.008 | 2 | 4 | ||
1.003 | 3 | 5 | ||
CH3OHH2O | methanol water dimer | 1.028 | 1 | 2 |
1.679 | 1 | 3 | ||
1.007 | 3 | 5 | ||
1.007 | 3 | 6 | ||
CH3CH2OH | Ethanol | 1.007 | 3 | 4 |
HNO3 | Nitric acid | 1.018 | 2 | 5 |
HClO3 | Chloric Acid | 3.002 | 2 | 5 |
H2SO3 | Sulfurous acid | 1.024 | 3 | 5 |
1.024 | 4 | 6 | ||
HOCH2CN | cyanomethanol | 1.009 | 3 | 6 |
NH2COOH | Carbamic acid | 1.004 | 4 | 7 |
H3AlO3 | Aluminum hydroxide | 0.991 | 2 | 5 |
0.991 | 3 | 6 | ||
0.991 | 4 | 7 | ||
HCOOHH2O | Formic acid water dimer | 1.147 | 1 | 2 |
1.381 | 1 | 3 | ||
1.004 | 3 | 7 | ||
1.072 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 1 | 1.013 | 1 | 2 |
1.946 | 1 | 3 | ||
1.008 | 2 | 4 | ||
1.011 | 3 | 5 | ||
H2OHCOOH | Water formic acid dimer 2 | 1.017 | 1 | 2 |
1.007 | 2 | 4 | ||
1.014 | 6 | 8 | ||
NH3COOH+ | protonated Carbamic acid | 1.011 | 4 | 7 |
NH2COOH2+ | Carbamic acid, O-protonated | 1.009 | 4 | 7 |
1.007 | 2 | 8 | ||
CH3CHNOH | Acetaldoxime | 1.007 | 4 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 1.012 | 4 | 9 |
H2NCOHNH2+ | urea, protonated | 1.004 | 2 | 5 |
CH2FCH2OH | 2-fluoroethanol | 1.013 | 3 | 9 |
CH2ClCH2OH | 2-Chloroethanol | 1.006 | 4 | 9 |
C3H6O | 2-Propen-1-ol | 1.007 | 4 | 10 |
C3H5OH | Cyclopropanol | 1.008 | 4 | 10 |
C3H6O | Acetone enol | 1.006 | 4 | 10 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | 1.004 | 4 | 9 |
1.004 | 4 | 10 | ||
H2OCH3OCH3 | water dimethylether dimer | 1.022 | 1 | 2 |
1.737 | 1 | 3 | ||
1.008 | 2 | 6 | ||
C3H7OH | 1-Propanol | 1.006 | 4 | 12 |
C2H2O4 | Oxalic Acid | 1.027 | 3 | 7 |
1.027 | 4 | 8 | ||
C2H4O4 | Formic acid dimer | 1.090 | 6 | 9 |
1.090 | 5 | 10 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.651 | 5 | 8 |
C4H8O2 | Butanoic acid | 1.010 | 5 | 14 |
C5H9NO2 | Proline | 0.999 | 8 | 17 |
C6H12O6 | Inositol | 1.008 | 7 | 19 |
1.008 | 8 | 20 | ||
1.008 | 9 | 21 | ||
1.008 | 10 | 22 | ||
1.008 | 11 | 23 | ||
1.008 | 12 | 24 |