• DFT with the PBE functional and the 6-31+G* basis set. • DFT with the B3LYP 64 functional and the def2-TZVP basis set. • The second-order many-body Møller-Plesset wavefunction-based method (MP2) in combination with the resolution of identity (RI) approximation (RI-MP2) using the correlation consistent cc-pVTZ basis set. The RI -JK approximation was used for Coulomb and Exchange integrals with the auxiliary basis set def2/JK. 65,69,70 Each calculation was performed using AMBER interfaced with ORCA 6.0. 50 Once each single-point run converged, the FE profile was reconstructed using the python script deposited on the PLUMED-NEST repository (www.plumed-nest.org), with plumID:19.054.