zenodoopen
kefisher98/IP_EA_deltaSCF: Ionization Potential, Electron Affinity, and Delta SCF for Small Organic Molecules
<p>Ionization potential, electron affinity, and delta SCF for small organic molecules selected from the ANI-1 data set. Properties are calculated with 24 different density functional approximations as well as CCSD(T).</p>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 8
- Access
- 16
- Reuse readiness
- 0
- Engagement
- 8