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. 2020 Jun 19;16(8):4983–4992. doi: 10.1021/acs.jctc.0c00328

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
a

In mHa.

b

In %.

cI

n kcal/mol.

d

In eV.

e

With TPSS-GL2.

f

Corrected for size-consistency error (see ref (61)).

g

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.