Raw Data to "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water"

This data is a supplement to the publication entitled "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water" in Physical Chemistry Chemical Physics (DOI: 10.1039/D3CP00800B). It contains the structures (as '.xyz' files) and HF/DFT energies from the quantum chemical (QC) calculations using TURBOMOLE (version 7.6). Additional information on the file structure is given in the README file.

Related Organizations

Ruhr University Bochum
Germany

Keywords

quantum chemistry, electronic spectroscopy, implicit solvation, photoacids, acetone, excited-state proton transfer (ESPT), pKa*, hybrid solvation, hydrogen bonding

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	1
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average