Journal Article Research Support, Non-U.S. Gov't density functional theory DFT Proteins benchmark clusters GFN-xTB Ligands London dispersion Small Molecule Libraries conformational energies conformers energy decomposition explicit and implicit solvation explicit solvation hydrogen bonding infrared spectra liquid localized molecular orbitals mass spectrometry molecular structure non-covalent interactions phthalocyanines range-separated hybrids relative protonation energies sandwich complexes semiempirical methods semiempirical quantum chemistry solvMPCONF196