| Empirical | Name | Expt. |
PM6-ORG |
PM6-D3H4X |
PM6-D3H4 |
PM6 |
PM7 |
| C3NH8O2 | acetate ... methylamine | -11.46 |
-0.27 |
-0.63 |
-0.63 |
2.58 |
-0.34 |
| C2H5O3 | acetate ... water | -21.06 |
-0.32 |
-0.79 |
-0.79 |
2.05 |
0.26 |
| C3H7O3 | acetate ... methanol | -19.75 |
0.23 |
0.71 |
0.71 |
6.19 |
2.87 |
| C2N2H11 | methylammonium ... methylamine | -28.56 |
-2.01 |
-0.53 |
-0.53 |
6.82 |
2.78 |
| CNH8O | methylammonium ... water | -18.51 |
0.97 |
0.44 |
0.44 |
4.40 |
1.73 |
| C2NH8O | methylammonium ... formaldehyde | -19.10 |
-1.24 |
-1.39 |
-1.39 |
2.86 |
0.45 |
| C2NH10O | methylammonium ... methanol | -21.23 |
2.00 |
1.64 |
1.64 |
5.90 |
3.40 |
| C4N3H10 | imidazolium ... methylamine | -25.98 |
-1.11 |
3.44 |
3.44 |
6.39 |
1.94 |
| C3N2H7O | imidazolium ... water | -16.48 |
2.50 |
2.62 |
2.62 |
4.31 |
1.81 |
| C4N2H7O | imidazolium ... formaldehyde | -16.41 |
-0.02 |
0.50 |
0.50 |
2.51 |
-0.13 |
| C4N2H9O | imidazolium ... methanol | -18.91 |
3.13 |
3.74 |
3.74 |
5.73 |
3.12 |
| C2N4H11 | guanidinium ... methylamine | -20.20 |
1.95 |
1.26 |
1.26 |
4.83 |
-0.40 |
| CN3H8O | guanidinium ... water | -17.47 |
2.00 |
0.80 |
0.80 |
3.35 |
-0.53 |
| C2N3H8O | guanidinium ... formaldehyde | -18.09 |
-0.41 |
-0.72 |
-0.72 |
1.95 |
-1.63 |
| C2N3H10O | guanidinium ... methanol | -19.79 |
2.74 |
1.03 |
1.03 |
3.97 |
0.18 |