Date: Thu Mar 11 09:02:25 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CH4 | Methane | 13.60 |
0.13 |
-0.09 |
0.08 |
0.08 |
0.08 |
-0.38 |
| C2H2 | Acetylene | 11.40 |
0.22 |
0.19 |
0.19 |
0.19 |
0.19 |
-0.03 |
| C2H4 | Ethylene | 10.51 |
0.24 |
0.14 |
0.17 |
0.17 |
0.17 |
-0.13 |
| C2H6 | Ethane | 12.00 |
-0.03 |
-0.13 |
-0.08 |
-0.08 |
-0.08 |
-0.34 |
| C3H4 | Allene | 10.07 |
0.33 |
0.29 |
0.30 |
0.30 |
0.30 |
-0.08 |
| C3H4 | Cyclopropene | 9.86 |
0.31 |
0.23 |
0.22 |
0.22 |
0.22 |
-0.16 |
| C3H4 | Propyne | 10.37 |
0.39 |
0.35 |
0.36 |
0.36 |
0.36 |
0.29 |
| C3H6 | Cyclopropane | 11.00 |
0.59 |
0.36 |
0.41 |
0.41 |
0.41 |
0.30 |
| C3H6 | Propene | 9.88 |
0.24 |
0.14 |
0.16 |
0.16 |
0.16 |
-0.03 |
| C3H8 | Propane | 11.50 |
-0.11 |
-0.15 |
-0.16 |
-0.16 |
-0.16 |
-0.31 |
| C4H2 | Diacetylene | 10.17 |
0.36 |
0.41 |
0.41 |
0.41 |
0.41 |
0.16 |
| C4H4 | CH2=C=C=CH2 | 9.10 |
0.55 |
0.50 |
0.52 |
0.52 |
0.52 |
0.10 |
| C4H6 | 1,2-Butadiene | 9.15 |
0.64 |
0.57 |
0.57 |
0.57 |
0.57 |
0.38 |
| C4H6 | 1,3-Butadiene | 9.08 |
0.53 |
0.48 |
0.50 |
0.50 |
0.50 |
0.16 |
| C4H6 | 1-Butyne | 10.20 |
0.43 |
0.43 |
0.42 |
0.42 |
0.42 |
0.34 |
| C4H6 | 2-Butyne | 9.60 |
0.45 |
0.40 |
0.42 |
0.42 |
0.42 |
0.52 |
| C4H6 | Cyclobutene | 9.43 |
0.50 |
0.39 |
0.38 |
0.38 |
0.38 |
0.14 |
| C4H8 | 1-Butene | 9.70 |
0.33 |
0.26 |
0.27 |
0.27 |
0.27 |
0.08 |
| C4H8 | Cyclobutane | 10.70 |
0.37 |
0.35 |
0.32 |
0.32 |
0.32 |
0.05 |
| C4H10 | Isobutane | 11.40 |
-0.12 |
-0.22 |
-0.19 |
-0.19 |
-0.19 |
-0.15 |
| C4H10 | n-Butane, trans | 11.20 |
-0.03 |
-0.04 |
-0.07 |
-0.07 |
-0.07 |
-0.17 |
| C5H6 | Cyclopentadiene | 8.57 |
0.74 |
0.63 |
0.63 |
0.63 |
0.63 |
0.42 |
| C5H8 | Cyclopentene | 9.18 |
0.32 |
0.26 |
0.25 |
0.25 |
0.25 |
0.12 |
| C5H10 | Cyclopentane | 10.50 |
0.52 |
0.55 |
0.51 |
0.51 |
0.51 |
0.31 |
| C5H12 | n-Pentane | 10.30 |
0.78 |
0.79 |
0.74 |
0.74 |
0.74 |
0.67 |
| C5H12 | Neopentane | 11.30 |
0.08 |
-0.03 |
0.04 |
0.04 |
0.04 |
0.24 |
| C6H6 | Benzene | 9.25 |
0.57 |
0.39 |
0.39 |
0.39 |
0.39 |
0.18 |
| C6H10 | Cyclohexene | 10.30 |
-0.81 |
-0.89 |
-0.90 |
-0.90 |
-0.90 |
-0.94 |
| C6H12 | Cyclohexane | 10.30 |
0.51 |
0.43 |
0.48 |
0.48 |
0.48 |
0.57 |
| C7H8 | Cycloheptatriene | 8.50 |
0.51 |
0.40 |
0.39 |
0.39 |
0.39 |
0.37 |
| C7H8 | Toluene | 8.82 |
0.61 |
0.41 |
0.42 |
0.42 |
0.42 |
0.32 |
| C8H10 | Ethylbenzene | 8.80 |
0.65 |
0.47 |
0.47 |
0.47 |
0.47 |
0.39 |
| C8H14 | Bicyclo(2.2.2)-octane | 9.45 |
0.93 |
0.87 |
0.89 |
0.89 |
0.89 |
1.07 |
| C10H8 | Naphthalene | 8.15 |
0.80 |
0.73 |
0.73 |
0.73 |
0.73 |
0.45 |
| C10H16 | Adamantane | 9.60 |
0.60 |
0.56 |
0.57 |
0.57 |
0.57 |
0.80 |
| C14H10 | Anthracene | 8.16 |
0.23 |
0.21 |
0.21 |
0.21 |
0.21 |
-0.12 |