Table 5. Mean Absolute Errors in Heats of Formation and Enthalpy Changes at 298 K (kcal/mol), Bond Lengths (Å), Bond Angles (deg), and Ionization Potentials (eV) Calculated with the OMx, OMx-D3T, and ODMx Methods for the OVS7-CHNOF Set and Its Subsets.
| subset | N | OM2 | OM2-D3T | ODM2 | OM3 | OM3-D3T | ODM3 |
|---|---|---|---|---|---|---|---|
| Heats of Formation | |||||||
| RADICALS71 | 42 | 5.07 | 5.81 | 6.21 | 5.75 | 7.23 | 6.56 |
| ANIONS24 | 24 | 8.37 | 9.11 | 8.12 | 9.56 | 11.63 | 8.08 |
| CATIONS41 | 33 | 7.20 | 8.17 | 8.83 | 7.21 | 7.62 | 8.08 |
| BIGMOL20 | 20 | 4.41 | 10.84 | 4.03 | 4.26 | 15.01 | 3.51 |
| CONFORMERS30 | 11 | 2.95 | 6.56 | 2.21 | 3.05 | 9.81 | 1.61 |
| ISOMERS44 | 27 | 1.05 | 4.75 | 1.16 | 1.81 | 7.80 | 1.77 |
| FLUORINE91 | 91 | 7.15 | 7.59 | 6.65 | 7.34 | 7.49 | 6.03 |
| Bond Lengths | |||||||
| FLUORINE91 | 455 | 0.016 | 0.016 | 0.015 | 0.022 | 0.022 | 0.019 |
| Bond Angles | |||||||
| FLUORINE91 | 355 | 2.04 | 2.03 | 2.02 | 1.78 | 1.78 | 1.92 |
| Ionization Potentials | |||||||
| RADICALS71 | 25 | 0.42 | 0.42 | 0.44 | 0.59 | 0.60 | 0.47 |
| Enthalpy Changes at 298 K | |||||||
| RADICALS71 | 4 | 3.66 | 3.66 | 1.76 | 3.27 | 3.27 | 2.15 |
| CATIONS41 | 5 | 6.36 | 6.37 | 6.11 | 6.19 | 6.20 | 6.56 |
| CONFORMERS30 | 17 | 1.00 | 1.07 | 1.36 | 1.10 | 1.20 | 1.34 |
| ISOMERS44 | 17 | 0.80 | 0.69 | 0.70 | 2.07 | 1.65 | 1.99 |