Table 1. Error Statistics (MAE and MARE) of Several Thermochemistry Propertiesg.
@OEPx |
|||||||
---|---|---|---|---|---|---|---|
MP2 | OEP2-sc | GL2 | ISIf | mISIf | mISIe | ACSC | |
Correlation Energies (9 Atoms and 27 Molecules) | |||||||
MAEa | 24.4 | 18.4 | 95.4 | 42.3 | 34.9 | 85.9 | 73.6 |
MAREb | 10.5 | 8.7 | 26.6 | 10.4 | 8.3 | 21.4 | 16.9 |
Atomization Energies (27 Molecules) | |||||||
MAEcI | 5.5 | 8.0 | 37.8 | 16.8 | 15.1 | 14.8 | 17.8 |
MAREb | 5.2 | 7.3 | 31.6 | 15.2 | 13.4 | 13.2 | 17.2 |
Atomization Energies (AE6 Test) | |||||||
MAEcI | 12.2 | 17.1 | 82.1 | 32.7 | 23.6 | 25.5 | 21.0 |
MAREb | 3.7 | 5.6 | 23.6 | 13.6 | 11.7 | 7.5 | 6.9 |
Atomization Energies (Small Radicals) | |||||||
MAEcI | 6.1 | 15.7 | 53.0 | 21.7 | 16.6 | 30.3 | 34.2 |
MAREb | 3.9 | 12.1 | 89.1 | 17.0 | 12.2 | 31.1 | 46.4 |
Kinetics (K9 Test) | |||||||
MAEcI | 2.8 | 14.9 | 18.9 | 16.0 | 15.0 | 15.9 | 14.8 |
MAREb | 22.5 | 46.5 | 75.9 | 45.5 | 37.8 | 68.3 | 68.6 |
HTR Test | |||||||
MAEcI | 13.5 | 2.2 | 25.4 | 14.8 | 12.2 | 2.9 | 2.8 |
MAREb | 143.5 | 32.6 | 259.5 | 150.2 | 119.0 | 29.5 | 34.0 |
21 Isomerization Energies (ISO21 Test) | |||||||
MAEcI | 0.89 | 0.39 | 20.71 | 12.48 | 10.97 | 7.16 | 6.61 |
MAREb | 7.97 | 16.59 | 96.60 | 42.74 | 23.87 | 82.39 | 84.89 |
31 Closed-Shell Reaction Energies | |||||||
MAEcI | 2.0 | 3.0 | 10.6 | 4.7 | 4.6 | 11.4 | 10.3 |
MAREb | 46.8 | 34.5 | 106.3 | 54.5 | 57.3 | 144.8 | 125.7 |
26 Open-Shell Reaction Energies | |||||||
MAEcI | 4.3 | 3.4 | 18.3 | 11.5 | 10.4 | 12.2 | 11.6 |
MAREb | 12.3 | 12.7 | 51.5 | 34.6 | 29.5 | 35.6 | 30.2 |
32 Vertical Ionization Potentials (VIP) | |||||||
MAEd | 0.2 | 0.2 | 1.2 | 0.6 | 0.5 | 0.4 | 0.4 |
MAREb | 2.4 | 1.2 | 9.0 | 4.9 | 4.3 | 3.8 | 3.6 |
In mHa.
In %.
n kcal/mol.
In eV.
With TPSS-GL2.
Corrected for size-consistency error (see ref (61)).
The best result between ISI and mISI of each line is highlighted in bold style. The full results of all tests are reported in ref (70). The OEP2-sc results are fully self-consistent, the MP2 and (reference) CCSD(T) results are calculated on top of HF orbitals, and the results of the other methods (GL2, ISI, mISI, mISI@TPSS-GL2, ACSC) are computed on top of OEPx orbitals.