Table 2. Averaged MAEs for VIPs and VEAs, as Well as the Number of Independent Parameters and the Scaling of the Rate-Determining Steps on Top of the KS/HF Solution for the Best Performers.
| MAE |
Scaling |
|||||
|---|---|---|---|---|---|---|
| Class | Method | VIP | VEA | Number of parameters | Ground state | VIP/VEA |
| wave function-based | CCSD | 0.153 | 0.051 | – | iterative N6 | iterative N5 |
| SOS-ADC(2) | 0.211 | 0.135 | 1 | perturbative N4 | iterative N4 | |
| SOS-CIS(D) | 0.325 | 0.146 | 1 | perturbative N4 | perturbative N4 | |
| ADC(2) | 0.585 | 0.431 | – | perturbative N5 | iterative N4 | |
| CIS(D) | 0.834 | 0.492 | – | perturbative N4 | perturbative N4 | |
| ADC(2)-based DH | SCS-RS-PBE-P86 | 0.212 | 0.458 | 4 | perturbative N5 | iterative N4 |
| SOS-RS-PBE-P86 | 0.182 | 0.354 | 3 | perturbative N4 | iterative N4 | |
| SOS-PBE0-2 | 0.300 | 0.506 | 3 | perturbative N4 | iterative N4 | |
| CIS(D)-based DH | SCS-RS-PBE-P86 | 0.328 | 0.511 | 4 | perturbative N4 | perturbative N4 |
| SOS-RS-PBE-P86 | 0.306 | 0.396 | 3 | perturbative N4 | perturbative N4 | |
| SCS-ωPBEPP86 | 0.256 | 0.683 | 7 | perturbative N4 | perturbative N4 | |
| SOS-ωPBEPP86 | 0.226 | 0.552 | 5 | perturbative N4 | perturbative N4 | |
| SOS-PBE0-2 | 0.352 | 0.518 | 3 | perturbative N4 | perturbative N4 | |
| LC hybrid | ωB97X-D | 0.457 | 0.406 | 18 | – | – |
| CAM-B3LYP | 0.924 | 1.121 | 3 | – | – | |