Raw Data to "Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2"
<p>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).</p> <p>Additional information on the file structure is given in the README file.</p>
ShareScore
40/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 8
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 4
Topics
Dataset details
- Repository
- zenodo
- Published
- December 31, 2021
- License
- cc-by-4.0
- DOI
- 10.5281/zenodo.6598713
Scored with release 0.9.0
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