We curated a comprehensive set of electronic structure calculations on 400 dipeptides at different levels of theory. The neutral termini were selected for each dipeptide and they were subjected to initial geometry optimization using semi-empirical methods, specifically AM1 and PM3 methods. Subsequently, a deeper level of geometry optimization was applied utilizing the hybrid density functional B3LYP with the 6-31G(d) basis set. To study the dipeptides' I paq AB the range-separated hybrid density functional ωB97M-V was employed, chosen for its reliability in capturing diverse interaction types based on a comprehensive study of 200 different functionals by Mardirossian et al . All DMRG calculations, including the calculation of the MI and single orbital entropies, have been performed with the Budapest DMRG program . The 6-31G(d) basis set was used and the full active space calculations including all spatial orbitals were employed. All DMRG calculations have been converged until chemical accuracy (∆E ă 1.5 mHa) has been reached within consecutive sweeps. We should stress that we are primarily interested in generating reference MI distributions, which typically converge much faster than the corresponding (total) energies. Though the total DMRG energies might not be fully converged, the corresponding MI patterns are not expected to change significantly. See also Appendix A.2 for a comparison of the MI patterns for a different number of renormalized states. We employed the dynamic block state selection (DBSS) protocol to dynamically choose the number of renormalized active-system states D according to a predefined threshold value for the quantum information loss. Specifically, the minimum value for D was set to 1024, the maximum value was set to 2048, while the threshold for the quantum information loss was set to 10 ´5 in all DBSS-based DMRG calculations. All DFT calculations were performed by the Orca program package version 5.0.4 on Digital Research Alliance of Canada.