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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.374 | 0.944 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.726 | 0.507 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.549 | 0.436 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.545 | 0.432 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.533 | 0.419 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.438 | 0.343 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.951 | 0.250 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.884 | 0.217 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.047 | -0.199 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.709 | 0.169 |
| KH | Potassium hydride | rHK | 2.243 | 2.396 | 0.154 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.591 | 0.142 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.625 | -0.119 |
| NCl | nitrogen monochloride | rNCl | 1.611 | 1.728 | 0.117 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.987 | -0.113 |
| HO2 | Hydroperoxy radical | rOO | 1.331 | 1.431 | 0.100 |
| OH- | hydroxide anion | rOH | 0.964 | 1.061 | 0.097 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.686 | 0.097 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.983 | 0.094 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.811 | 0.093 |
| CH3OCl | methyl hypochlorite | rCO | 1.389 | 1.482 | 0.093 |
| NO- | nitric oxide anion | rNO | 1.258 | 1.348 | 0.090 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.170 | 0.089 |
| NO- | nitric oxide anion | rNO | 1.258 | 1.347 | 0.089 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.331 | 0.088 |
| O2+ | diatomic oxygen cation | rOO | 1.116 | 1.203 | 0.086 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.907 | 0.086 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.968 | -0.083 |
| NF | nitrogen fluoride | rNF | 1.317 | 1.392 | 0.075 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 1.972 | -0.075 |
| HCNO | fulminic acid | rNO | 1.199 | 1.273 | 0.074 |
| CH2O2 | Dioxirane | rCO | 1.388 | 1.459 | 0.072 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.459 | 0.071 |
| NCl | nitrogen monochloride | rNCl | 1.611 | 1.675 | 0.064 |
| NH2OH | hydroxylamine | rNO | 1.453 | 1.515 | 0.062 |
| CH3I | methyl iodide | rCI | 2.136 | 2.197 | 0.061 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.700 | 0.060 |
| CH2O2 | Dioxirane | rOO | 1.516 | 1.576 | 0.060 |
| HCF | Fluoromethylene | rCF | 1.305 | 1.365 | 0.060 |
| C3H8O2 | 1,3-Propanediol | rCO | 1.410 | 1.470 | 0.060 |
| CF2 | Difluoromethylene | rCF | 1.297 | 1.357 | 0.059 |
| MgH+ | magnesium monohydride cation | rHMg | 1.652 | 1.711 | 0.059 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.032 | 0.057 |
| BH3NH3 | borane ammonia | rBN | 1.645 | 1.700 | 0.055 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.536 | 0.055 |
| H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.530 | 0.055 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |
| I2 | Iodine diatomic | rII | 2.665 | 2.716 | 0.050 |