zenodoopen
Understanding the Role of Symmetric Functionalisation on a Photoisomerisation Pathway.
<p>This archive contains DFT geometry optimizations of potential sunscreen compounds as well as TD-DFT calculations on the optimized structures. The calculations were conducted using NWChem (PBE0/cc-pVTZ) with a COSMO implicit solvent model (acetonitrile).</p>
ShareScore
36/100
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
- 0
Topics
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