Fig. 6. Target DFT+MBD climbing image nudged elastic band results with baseline DFTB+TS and Δ-ML corrected DFTB+TS+GAP single-point evaluation (left). Energies are relative to the individual image with the lowest energy. Overlay of the gas-phase minimum geometries (right) obtained with DFT+MBD (green), DFTB+TS (gray) and DFTB+TS+GAP (blue).
