Table 2. MAE and MARE for Noncovalent Interaction Test Setse.
@OEPx |
|||||||
---|---|---|---|---|---|---|---|
MP2 | OEP2-sc | GL2 | ISId | mISId | mISIc | ACSC | |
WI | |||||||
MAEa | 0.04 | 0.05 | 0.51 | 0.36 | 0.24 | 1.96 | 0.32 |
MAREb | 18.53 | 17.08 | 598.63 | 455.11 | 426.50 | 899.71 | 150.26 |
HB6 | |||||||
MAEa | 0.17 | 0.27 | 0.75 | 0.39 | 0.70 | 0.64 | 0.66 |
MAREb | 1.81 | 4.32 | 9.27 | 4.92 | 7.28 | 7.50 | 6.49 |
DI6 | |||||||
MAEa | 0.45 | 0.71 | 2.16 | 1.41 | 1.14 | 1.01 | 1.09 |
MAREb | 12.85 | 20.24 | 64.05 | 42.53 | 34.80 | 38.97 | 34.77 |
CT7 | |||||||
MAEa | 0.55 | 1.35 | 2.54 | 1.71 | 1.39 | 1.94 | 1.64 |
MAREb | 14.99 | 40.25 | 80.36 | 54.94 | 44.61 | 69.62 | 60.33 |
DHB | |||||||
MAEa | 0.54 | 0.85 | 1.62 | 0.98 | 0.79 | 0.91 | 1.01 |
MAREb | 8.19 | 13.18 | 30.31 | 18.52 | 15.17 | 20.54 | 20.53 |
Overall | |||||||
MAEa | 0.38 | 0.74 | 1.63 | 1.05 | 0.91 | 1.37 | 1.03 |
MAREb | 12.58 | 24.28 | 154.22 | 113.00 | 103.06 | 195.24 | 58.49 |
In kcal/mol.
In %.
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 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.