Date: Thu Mar 11 08:54:51 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM6-DH2X |
PM6-DH+ |
| C3NH8O2 | acetate ... methylamine | -11.46 |
-0.34 |
-0.63 |
-0.63 |
2.58 |
-1.00 |
-0.70 |
| C2H5O3 | acetate ... water | -21.06 |
0.26 |
-0.79 |
-0.79 |
2.05 |
-4.07 |
-1.11 |
| C3H7O3 | acetate ... methanol | -19.75 |
2.87 |
0.71 |
0.71 |
6.19 |
0.01 |
2.60 |
| C2N2H11 | methylammonium ... methylamine | -28.56 |
2.78 |
-0.53 |
-0.53 |
6.82 |
3.98 |
2.30 |
| CNH8O | methylammonium ... water | -18.51 |
1.73 |
0.44 |
0.44 |
4.40 |
3.57 |
2.66 |
| C2NH8O | methylammonium ... formaldehyde | -19.10 |
0.45 |
-1.39 |
-1.39 |
2.86 |
0.51 |
0.12 |
| C2NH10O | methylammonium ... methanol | -21.23 |
3.40 |
1.64 |
1.64 |
5.90 |
3.31 |
3.62 |
| C4N3H10 | imidazolium ... methylamine | -25.98 |
1.94 |
3.44 |
3.44 |
6.39 |
3.16 |
2.95 |
| C3N2H7O | imidazolium ... water | -16.48 |
1.81 |
2.62 |
2.62 |
4.31 |
3.25 |
3.05 |
| C4N2H7O | imidazolium ... formaldehyde | -16.41 |
-0.13 |
0.50 |
0.50 |
2.51 |
-0.34 |
0.50 |
| C4N2H9O | imidazolium ... methanol | -18.91 |
3.12 |
3.74 |
3.74 |
5.73 |
2.79 |
4.05 |
| C2N4H11 | guanidinium ... methylamine | -20.20 |
-0.40 |
1.26 |
1.26 |
4.83 |
1.11 |
1.06 |
| CN3H8O | guanidinium ... water | -17.47 |
-0.53 |
0.80 |
0.80 |
3.35 |
1.33 |
0.04 |
| C2N3H8O | guanidinium ... formaldehyde | -18.09 |
-1.63 |
-0.72 |
-0.72 |
1.95 |
-2.04 |
-1.13 |
| C2N3H10O | guanidinium ... methanol | -19.79 |
0.18 |
1.03 |
1.03 |
3.97 |
-1.07 |
0.16 |