Date: Thu Mar 11 09:02:27 2021
Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
CH2O | Formaldehyde | 2.33 |
0.34 |
0.50 |
0.49 |
0.49 |
0.49 |
-0.12 |
CH4O | Methanol | 1.70 |
0.24 |
0.34 |
0.34 |
0.34 |
0.34 |
-0.09 |
C2H2O | Ketene | 1.42 |
-0.61 |
-0.57 |
-0.54 |
-0.54 |
-0.54 |
-0.35 |
C2H4O | Acetaldehyde | 2.69 |
0.39 |
0.49 |
0.52 |
0.52 |
0.52 |
-0.09 |
C2H4O | Ethylene oxide | 1.89 |
-0.02 |
0.40 |
0.40 |
0.40 |
0.40 |
-0.06 |
C2H6O | Dimethyl ether | 1.30 |
0.32 |
0.51 |
0.53 |
0.53 |
0.53 |
0.12 |
C2H6O | Ethanol | 1.69 |
0.12 |
0.23 |
0.22 |
0.22 |
0.22 |
-0.17 |
C3H2O | Propynal | 2.47 |
0.48 |
0.67 |
0.67 |
0.67 |
0.67 |
0.25 |
C3H4O | Acrolein | 3.12 |
-0.42 |
-0.24 |
-0.25 |
-0.25 |
-0.25 |
-0.72 |
C3H6O | Acetone | 2.88 |
0.48 |
0.58 |
0.64 |
0.64 |
0.64 |
0.01 |
C4H4O | Furan | 0.66 |
-0.53 |
-0.28 |
-0.28 |
-0.28 |
-0.28 |
-0.22 |
C4H10O | Diethyl ether | 1.15 |
0.14 |
0.34 |
0.31 |
0.31 |
0.31 |
0.03 |
C6H6O | Phenol | 1.45 |
-0.14 |
-0.09 |
-0.09 |
-0.09 |
-0.09 |
-0.23 |
C7H8O | Anisole | 1.38 |
0.07 |
0.24 |
0.24 |
0.24 |
0.24 |
-0.15 |
CH2O2 | Formic acid | 1.41 |
-0.02 |
0.03 |
0.03 |
0.03 |
0.03 |
-0.02 |
C2H4O2 | Acetic acid | 1.74 |
0.25 |
0.30 |
0.33 |
0.33 |
0.34 |
0.05 |
C2H4O2 | Methyl formate | 1.77 |
-0.11 |
-0.03 |
-0.07 |
-0.07 |
-0.06 |
-0.32 |
C3H6O2 | Methyl acetate | 1.72 |
0.25 |
0.24 |
0.25 |
0.25 |
0.25 |
0.03 |
C3H6O2 | Propionic acid | 1.75 |
0.09 |
0.20 |
0.22 |
0.22 |
0.22 |
-0.03 |