Published August 24, 2022
| Version v1
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Raw Data to "Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2"
Authors/Creators
- 1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany
Description
This data is a supplement to the publication entitled "Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2" in the The Journal of Physical Chemistry A (DOI: 10.1021/acs.jpca.2c04436). It contains the structures (as '.xyz' files) and HF/DFT energies from the quantum chemical (QC) calculations using TURBOMOLE (version 7.4).
Additional information on the file structure is given in the README file.
Files
README.md
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpca.2c04436 (DOI)