Several molecular cluster benchmark studies can be used to choose a suitable QC method. For instance, we currently use GFN1-xTB implemented in the XTB program, DFT-3c such as B97-3c or r 2 SCAN-3c implemented in ORCA, DFT such as 𝜔B97X-D/6-31++G(d,p) 63 implemented in the Gaussian and ORCA programs, and DLPNO such as DLPNO-CCSD(T 0 )/aug-cc-pVTZ with NormalPNO criteria also implemented in the ORCA program. Note that we typically need to restart some DFT calculations as the minimum was not found. This can be caused by the calculations not converging or the presence of an imaginary vibrational frequency. The filtering of redundant structures (non-unique, fragmented, reacted, and with too high energy) and all subsequent post-corrections is implemented within JKQC and described in the manual.