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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.957 | -1.026 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.349 | 0.919 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.011 | -0.449 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.539 | 0.425 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.520 | 0.407 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.028 | 0.327 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.396 | 0.301 |
| ONNO | NO dimer | rNN | 2.236 | 1.953 | -0.283 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.667 | -0.224 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.480 | -0.221 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.049 | -0.197 |
| B2 | Boron diatomic | rBB | 1.590 | 1.469 | -0.121 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.553 | 0.117 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.115 | 0.113 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.677 | -0.109 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.556 | 0.108 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.994 | -0.106 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.554 | -0.095 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.629 | -0.095 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.665 | -0.080 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.618 | 0.078 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.513 | -0.076 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.143 | -0.071 |
| CO | Carbon monoxide | rCO | 1.206 | 1.135 | -0.070 |
| CO | Carbon monoxide | rCO | 1.206 | 1.135 | -0.070 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.742 | 0.069 |
| B2 | Boron diatomic | rBB | 1.590 | 1.522 | -0.068 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.310 | 0.067 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.146 | 0.065 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.515 | -0.065 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.030 | 0.063 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.488 | -0.062 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.343 | -0.057 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.654 | 0.056 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.520 | -0.056 |
| BN | boron nitride | rBN | 1.325 | 1.270 | -0.055 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.184 | 0.054 |
| B2 | Boron diatomic | rBB | 1.590 | 1.643 | 0.053 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.998 | -0.053 |