| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CH3I | Methyl iodide | 3.40 | 0.20 | 4.14 |
| C2H5I | Iodoethane | -2.00 | 0.17 | 3.28 |
| C3H5I | 3-Iodo-1-propene | 23.80 | -2.79 | -0.85 |
| C3H5I | E-1-Iodo-1-propene | 22.26 | -3.48 | -1.13 |
| C3H5I | Z-1-Iodo-1-propene | 20.66 | -0.83 | 0.52 |
| C3H7I | 1-Iodopropane | -7.10 | 0.17 | 3.13 |
| C3H7I | 2-Iodopropane | -9.80 | 1.84 | 3.12 |
| C4H9I | 1-Butyl iodide | -12.00 | 0.07 | 3.09 |
| C4H9I | tert-Butyl iodide | -17.20 | 2.67 | 1.40 |
| C6H5I | Iodobenzene | 39.40 | -0.64 | 0.63 |
| C6H11I | Iodocyclohexane | -11.94 | -1.09 | -1.80 |
| C7H7I | Benzyl iodide | 25.10 | 4.55 | 6.90 |
| C7H7I | m-Iodotoluene | 31.90 | -3.17 | -2.03 |
| C7H7I | o-Iodotoluene | 31.70 | -2.12 | -1.62 |
| C7H7I | p-Iodotoluene | 29.10 | -0.18 | 0.64 |
| C10H7I | 1-Iodonaphthalene | 55.90 | 1.65 | 0.90 |
| C10H7I | 2-Iodonaphthalene | 56.20 | -0.29 | -0.12 |
| CH2I2 | Diiodomethane | 27.00 | -1.61 | 2.70 |
| C2H2I2 | E-1,2-Diiodoethene | 49.56 | -4.49 | -1.67 |
| C2H2I2 | Z-1,2-Diiodoethene | 49.56 | -2.82 | -0.38 |
| C2H4I2 | 1,2-Diiodoethane | 17.50 | -1.26 | 0.78 |
| C3H6I2 | 1,2-Diiodopropane | 8.50 | 2.02 | 2.11 |
| C3H6I2 | 1,3-Diiodopropane | 10.80 | 0.05 | 3.60 |
| C4H8I2 | 1,2-Diiodobutane | 2.90 | 2.34 | 4.35 |
| C4H8I2 | 1,4-Diiodobutane | 6.93 | -1.81 | 1.90 |
| C6H4I2 | 1,2-Diiodobenzene | 60.00 | -1.83 | -1.71 |
| CHI3 | Iodoform | 50.40 | -0.04 | 3.88 |