| Species | Name | Bond type | Bond Length (Å) | 
| Experimental | Calculated | Difference | 
| C3H3NO | Isoxazole | rCH | 1.075 | 1.412 | 0.337 | 
| C2H4O3 | trioxolane124 | rCN | 1.303 | 2.190 | 0.887 | 
| C4H10O | Methyl propyl ether | rCC | 1.530 | 1.089 | -0.441 | 
| C4H10O | Methyl propyl ether | rCH | 1.099 | 1.413 | 0.314 | 
| CaO | Calcium monoxide | rOCa | 1.822 | 2.042 | 0.220 | 
| CuO | Copper Monoxide | rCuO | 1.724 | 1.599 | -0.126 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.211 | 3.126 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.412 | 2.325 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.251 | 0.775 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.817 | 0.730 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.505 | 0.435 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 | 
| CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.678 | 0.471 | 
| CaBr | Calcium monobromide | rCaBr | 2.594 | 2.708 | 0.114 | 
| LiK | Lithium Potassium | rLiK | 3.270 | 3.390 | 0.120 | 
| FO | Oxygen monofluoride | rFO | 1.354 | 1.506 | 0.152 | 
| GaP | Gallium monophosphide | rPGa | 2.450 | 2.206 | -0.244 | 
| Ne2 | Neon diatomic | rNeNe | 3.100 | 2.589 | -0.511 | 
| Cu2 | Copper diatomic | rCuCu | 2.220 | 2.017 | -0.203 | 
| NaO | sodium monoxide | rONa | 2.052 | 1.929 | -0.123 | 
| Ar2 | Argon diatomic | rArAr | 3.758 | 4.146 | 0.388 | 
| Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.518 | 0.198 | 
| CuF | Copper monofluoride | rCuF | 1.745 | 1.638 | -0.107 | 
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.260 | 0.220 | 
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.075 | -0.165 | 
| HSSSH | trisulfane | rHS | 1.344 | 2.067 | 0.724 | 
| CrH | Chromium hydride | rHCr | 1.655 | 1.763 | 0.108 | 
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.773 | 0.100 | 
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 3.902 | 1.442 | 
| CaH | Calcium monohydride | rCaH | 2.003 | 2.112 | 0.109 | 
| FOO | Dioxygen monofluoride radical | rFO | 1.649 | 1.383 | -0.266 | 
| CaCl | calcium monochloride | rClCa | 2.437 | 2.566 | 0.129 | 
| S4 | Sulfur tetramer | rSS | 2.155 | 2.844 | 0.689 | 
| CaS | Calcium sulfide | rSCa | 2.318 | 2.515 | 0.197 | 
| AlP | Aluminum monophosphide | rAlP | 2.400 | 2.197 | -0.203 | 
| AlP | Aluminum monophosphide | rAlP | 2.220 | 2.050 | -0.170 | 
| K2 | Potassium diatomic | rKK | 3.905 | 4.066 | 0.161 | 
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.390 | 0.500 | 
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.469 | -0.232 | 
| CaC | Calcium monocarbide | rCCa | 2.302 | 2.409 | 0.108 | 
43 molecules.