Date: Thu Mar 11 09:02:30 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH3I | Methyl iodide | 3.40 |
0.20 |
9.10 |
4.14 |
4.12 |
4.12 |
2.31 |
| C2H5I | Iodoethane | -2.00 |
0.17 |
10.05 |
3.27 |
3.10 |
3.10 |
1.29 |
| C3H5I | 3-Iodo-1-propene | 23.80 |
-2.79 |
2.00 |
-0.85 |
-1.36 |
-1.36 |
-0.83 |
| C3H5I | E-1-Iodo-1-propene | 22.26 |
-3.48 |
3.73 |
-1.13 |
-1.51 |
-1.51 |
0.26 |
| C3H5I | Z-1-Iodo-1-propene | 20.66 |
-0.83 |
5.36 |
0.52 |
0.07 |
0.07 |
3.44 |
| C3H7I | 1-Iodopropane | -7.10 |
0.17 |
11.51 |
3.13 |
2.69 |
2.69 |
1.46 |
| C3H7I | 2-Iodopropane | -9.80 |
1.84 |
13.20 |
3.12 |
2.65 |
2.65 |
1.21 |
| C4H9I | 1-Butyl iodide | -12.00 |
0.07 |
13.01 |
3.09 |
2.39 |
2.39 |
1.36 |
| C4H9I | 2-Iodo-2-methylpropane | -17.20 |
2.67 |
16.18 |
1.39 |
0.53 |
0.53 |
-0.68 |
| C6H5I | Iodobenzene | 39.40 |
-0.64 |
-0.36 |
0.63 |
-0.56 |
-0.56 |
0.41 |
| C6H11I | Iodocyclohexane | -11.94 |
-1.09 |
5.69 |
-1.80 |
-3.31 |
-3.31 |
-4.60 |
| C7H7I | Benzyl iodide | 25.10 |
4.55 |
7.14 |
6.90 |
5.06 |
5.06 |
6.61 |
| C7H7I | m-Iodotoluene | 31.90 |
-3.17 |
1.72 |
-2.03 |
-3.67 |
-3.67 |
-1.52 |
| C7H7I | o-Iodotoluene | 31.70 |
-2.12 |
2.18 |
-1.62 |
-3.32 |
-3.32 |
-0.51 |
| C7H7I | ortho Iodotoluene | 31.70 |
-0.84 |
2.52 |
-1.12 |
-2.88 |
-2.88 |
0.43 |
| C7H7I | p-Iodotoluene | 29.10 |
-0.18 |
4.41 |
0.64 |
-0.98 |
-0.98 |
1.21 |
| C10H7I | 1-Iodonaphthalene | 55.90 |
1.65 |
-1.26 |
0.90 |
-1.97 |
-1.97 |
0.42 |
| C10H7I | 2-Iodonaphthalene | 56.20 |
-0.29 |
-2.24 |
-0.12 |
-2.84 |
-2.84 |
-1.52 |
| CH2I2 | Diiodomethane | 27.00 |
-1.61 |
4.28 |
2.70 |
2.49 |
2.49 |
0.12 |
| C2H2I2 | E-1,2-Diiodoethene | 49.56 |
-4.49 |
-1.99 |
-1.67 |
-2.11 |
-2.11 |
-0.63 |
| C2H2I2 | Z-1,2-Diiodoethene | 49.56 |
-2.82 |
-0.52 |
-0.38 |
-0.93 |
-0.94 |
-0.26 |
| C2H4I2 | 1,2-Diiodoethane | 17.50 |
-1.26 |
3.67 |
0.78 |
0.29 |
0.29 |
-0.45 |
| C3H6I2 | 1,2-Diiodopropane | 8.50 |
2.02 |
8.22 |
2.11 |
1.17 |
1.17 |
1.73 |
| C3H6I2 | 1,3-Diiodopropane | 10.80 |
0.05 |
7.97 |
3.60 |
2.87 |
2.87 |
1.68 |
| C4H8I2 | 1,2-Diiodobutane | 2.90 |
2.34 |
11.99 |
4.35 |
3.14 |
3.14 |
2.15 |
| C4H8I2 | 1,4-Diiodobutane | 6.93 |
-1.81 |
7.81 |
1.90 |
0.93 |
0.93 |
-0.02 |
| C6H4I2 | 1,2-Diiodobenzene | 60.00 |
-1.83 |
-2.98 |
-1.71 |
-3.59 |
-3.59 |
-1.97 |
| CHI3 | Iodoform | 50.40 |
-0.04 |
3.86 |
3.88 |
3.37 |
3.37 |
-0.79 |