| Species | Name | Bond type | Bond Length (Å) | 
| Experimental | Calculated | Difference | 
| C3H3NO | Isoxazole | rCH | 1.075 | 1.414 | 0.339 | 
| C2H4O3 | trioxolane124 | rCN | 1.303 | 2.198 | 0.894 | 
| C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 | 
| C4H10O | Methyl propyl ether | rCH | 1.099 | 1.418 | 0.319 | 
| CaO | Calcium monoxide | rOCa | 1.822 | 2.124 | 0.302 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.214 | 3.129 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 | 
| C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 | 
| C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 | 
| CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.679 | 0.472 | 
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.712 | 0.114 | 
| KF | Potassium Fluoride | rKF | 2.171 | 2.272 | 0.100 | 
| CaBr | Calcium monobromide | rCaBr | 2.594 | 2.726 | 0.133 | 
| LiK | Lithium Potassium | rLiK | 3.270 | 3.395 | 0.125 | 
| FO | Oxygen monofluoride | rFO | 1.354 | 1.510 | 0.156 | 
| GaP | Gallium monophosphide | rPGa | 2.450 | 2.193 | -0.257 | 
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.118 | 0.142 | 
| Ar2 | Argon diatomic | rArAr | 3.758 | 4.052 | 0.294 | 
| Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.503 | 0.183 | 
| CaF | Calcium monofluoride | rFCa | 1.967 | 2.101 | 0.134 | 
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.260 | 0.220 | 
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.074 | -0.166 | 
| HSSSH | trisulfane | rHS | 1.344 | 2.068 | 0.724 | 
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.777 | 0.104 | 
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.222 | 1.762 | 
| CaH | Calcium monohydride | rCaH | 2.003 | 2.111 | 0.109 | 
| FOO | Dioxygen monofluoride radical | rFO | 1.649 | 1.385 | -0.264 | 
| CaCl | calcium monochloride | rClCa | 2.437 | 2.572 | 0.135 | 
| FSN | Thiazyl fluoride | rFS | 1.643 | 1.753 | 0.110 | 
| CaS | Calcium sulfide | rSCa | 2.318 | 2.520 | 0.202 | 
| AlP | Aluminum monophosphide | rAlP | 2.400 | 2.198 | -0.202 | 
| AlP | Aluminum monophosphide | rAlP | 2.220 | 2.050 | -0.170 | 
| K2 | Potassium diatomic | rKK | 3.905 | 4.063 | 0.158 | 
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.552 | -1.338 | 
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.468 | -0.233 | 
| CaC | Calcium monocarbide | rCCa | 2.302 | 2.431 | 0.129 | 
41 molecules.