Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner groupdoi:10.18419/darus-1246DaRUS2021-04-151Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/darus-1246, DaRUS, V1Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner groupdoi:10.18419/darus-1246Schuldt, RobinKästner, JohannesNaumann, Stefan358283783 - SFB 1333DaRUSKästner, JohannesSchuldt, Robin2021-01-18ChemistryProton Affinities (PA)N-Heterocyclic Olefines (NHOs)Density Functional Theory (DFT)Molecular Electrostatic Potentials (MEP)Partial ChargesDensity-Functional TheoryAll primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209-2218 (2019)10.1021/acs.joc.8b03202Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209-2218 (2019)BLYP-Partialcharges.tgzOutputfiles containing information about the partial charges used for analysisapplication/x-compressed-tarMEP-Pictures.tgzMolecular Electrostatic Potential Maps as Picturesapplication/x-compressed-tarOptimized-Structures.tgzXYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionalsapplication/x-compressed-tarStructure-pictures-publication.tgzPictures of the investigated structures that were utilized in the publication.application/x-compressed-tar