Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | LiOH | lithium hydroxide | -0.014 |
Most positive difference | H2O2 | Hydrogen peroxide | 0.020 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
LiOH | lithium hydroxide | 0.969 | -0.014 |
HCOOH | Formic acid | 0.972 | 0.000 |
NH2OH | hydroxylamine | 0.962 | 0.003 |
H3O+ | hydronium cation | 0.976 | 0.003 |
H2O | Water | 0.958 | 0.005 |
HO2 | Hydroperoxy radical | 0.971 | 0.006 |
OH- | hydroxide anion | 0.964 | 0.006 |
H2O2 | Hydrogen peroxide | 0.950 | 0.020 |