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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.558 | -1.332 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.830 | -0.630 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.531 | -0.569 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.271 | -0.430 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.537 | 0.423 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.528 | 0.415 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.400 | 0.305 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.991 | 0.290 |
| B2 | Boron diatomic | rBB | 1.590 | 1.385 | -0.205 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.016 | -0.204 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.076 | -0.170 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.700 | 0.160 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.631 | -0.155 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.444 | -0.145 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.589 | -0.136 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.780 | 0.107 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.639 | -0.106 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.954 | -0.098 |
| CP | Carbon monophosphide | rCP | 1.562 | 1.657 | 0.095 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.172 | 0.093 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.124 | -0.090 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.523 | 0.086 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.974 | 0.085 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.086 | 0.084 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.532 | 0.083 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.381 | -0.082 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.169 | -0.077 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.319 | 0.077 |
| B2 | Boron diatomic | rBB | 1.590 | 1.521 | -0.069 |
| LiO | lithium oxide | rLiO | 1.688 | 1.621 | -0.067 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.907 | 0.067 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.373 | -0.055 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.182 | 0.052 |