Fig. 2From: A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databasesPLS coefficients for all molecular descriptors. The red columns are the selected descriptors from the calculations a M06-2X/6-31G* (water), b M06-2X/6-31G* (pentylamine), c M06-2X/6-31+G* (water) for the GRNN correction model, respectivelyBack to article page