| Species | Name | Bond type | Bond Length (Å) | 
| Experimental | Calculated | Difference | 
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.977 | -1.006 | 
| C6H12O | hexanal | rCC | 1.420 | 1.524 | 0.104 | 
| C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.468 | 0.420 | 
| C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.414 | 1.297 | 
| C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.166 | 0.720 | 
| C4H8S | Thiophene, tetrahydro- | rCC | 1.532 | 3.280 | 1.748 | 
| C4H8S | Thiophene, tetrahydro- | rCH | 1.117 | 1.828 | 0.711 | 
| C4H8S | Thiophene, tetrahydro- | rCS | 1.835 | 2.154 | 0.319 | 
| C3H4N2 | 1H-Pyrazole | rNN | 1.351 | 4.304 | 2.953 | 
| C3H4N2 | 1H-Pyrazole | rCN | 1.332 | 4.020 | 2.688 | 
| C3H4N2 | 1H-Pyrazole | rCN | 1.360 | 3.248 | 1.888 | 
| C3H4N2 | 1H-Pyrazole | rNH | 1.002 | 2.746 | 1.744 | 
| C3H4N2 | 1H-Pyrazole | rCC | 1.417 | 3.160 | 1.743 | 
| C3H4N2 | 1H-Pyrazole | rCH | 1.083 | 2.120 | 1.037 | 
| C3H4N2 | 1H-Pyrazole | rCC | 1.374 | 2.261 | 0.887 | 
| C3H4N2 | 1H-Pyrazole | rCH | 1.080 | 1.409 | 0.329 | 
| C3H4N2 | 1H-Pyrazole | rCH | 1.082 | 1.336 | 0.254 | 
| C3H3NO | Isoxazole | rCH | 1.075 | 1.421 | 0.346 | 
| C2H4O3 | trioxolane124 | rCN | 1.303 | 1.405 | 0.102 | 
| C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 | 
| C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 | 
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.349 | 1.466 | 0.117 | 
| CuO | Copper Monoxide | rCuO | 1.724 | 1.837 | 0.112 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.197 | 3.112 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.403 | 2.316 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.248 | 0.772 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.501 | 0.431 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.501 | 0.201 | 
| CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.650 | 0.444 | 
| H2SO4 | Sulfuric acid | rOH | 0.970 | 2.810 | 1.840 | 
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.739 | -0.125 | 
| NaK | Sodium Potassium | rNaK | 3.589 | 3.386 | -0.203 | 
| GaP | Gallium monophosphide | rPGa | 2.450 | 2.239 | -0.211 | 
| SiP | Silicon monophosphide | rSiP | 2.078 | 1.969 | -0.109 | 
| Cu2 | Copper diatomic | rCuCu | 2.220 | 2.394 | 0.174 | 
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.165 | 0.581 | 
| NaO | sodium monoxide | rONa | 2.052 | 1.941 | -0.111 | 
| Ar2 | Argon diatomic | rArAr | 3.758 | 4.062 | 0.304 | 
| Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.456 | 0.136 | 
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.143 | -0.104 | 
| SeO3 | selenium trioxide | rSeO | 1.688 | 1.581 | -0.107 | 
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.260 | 0.220 | 
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.069 | -0.171 | 
| HSSSH | trisulfane | rHS | 1.344 | 2.052 | 0.708 | 
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.006 | -0.454 | 
| FOO | Dioxygen monofluoride radical | rFO | 1.649 | 1.512 | -0.137 | 
| S4 | Sulfur tetramer | rSS | 2.155 | 2.036 | -0.119 | 
| AlP | Aluminum monophosphide | rAlP | 2.400 | 2.204 | -0.196 | 
| AlP | Aluminum monophosphide | rAlP | 2.260 | 2.085 | -0.175 | 
| Na2 | Sodium diatomic | rNaNa | 3.079 | 2.947 | -0.132 | 
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.502 | -0.199 | 
| ONNO | NO dimer | rNN | 2.236 | 1.832 | -0.404 | 
56 molecules.