Data for: Charge Delocalization and Global Aromaticity in a Partially Fused 12-Porphyrin Nanoring
<p><span>The xyz coordinates for the calculated geometries (B3LYP/6-31G*) of <strong><em>c</em>-P12[b<sub>6</sub>f<sub>6</sub>]•(T6<sub>A</sub>)<sub>2</sub></strong>, <strong><em>c</em>-P12[b<sub>6</sub>f<sub>6</sub>]</strong></span><strong><span>•</span><span>(T6<sub>B</sub>)<sub>2</sub> </span></strong><span>and <strong><em>c</em>-P12[b<sub>6</sub>f<sub>6</sub>]</strong></span><strong><span>•</span><span>T6<sub>A</sub></span><span>•</span><span>T6<sub>B</sub></span></strong><span> (shown in Figure 3) and of <strong><em>c</em>-P12[b<sub>6</sub>f<sub>6</sub>]</strong> (BLYP35/def2-SVP or 6-31+G*) in its neutral, 2+, 4+, 6+, 8+, 2–, 4– and 6– oxidation states.</span></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
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 4