Dataset: Benchmark of approximate quantum chemical and machine learning potentials for biochemical proton transfer reactions

This dataset contains molecular geometries along the proton transfer pathway for 30 isolated reactions and 4 microsolvated reactions, their MP2 energies, spreadsheet with MUE, and table with dipole moments used in the manuscript: Benchmark of approximate quantum chemical and machine learning potentials for biochemical proton transfer reactionsGuilherme M. Arantes (USP, Brazil) & Jan Rezac (CAS, Czech Republic)DOI: 10.1021/acs.jctc.5c00690Updated version 2 with species net charges.