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TD-DFT optical benchmark set (DA-ZnP, C60, and C60@Zn(TPP))

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1primary papers
1material records
1linked samples
1linked measurements
1linked results
2023–2023publication span

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1 papers

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TD-DFT optical benchmark set (DA-ZnP, C60, and C60@Zn(TPP))2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60DA-ZnP / C60 / C60@Zn(TPP) molecular benchmark modelsZn porphyrin centre in DA-ZnP and C60@Zn(TPP); none for C60 · Porphyrin benchmark molecules and fullereneunknown · Model SystemMolecular benchmark models used to choose the TD-DFT functional for optical calculations8 · 3.3 Electronic Absorption Properties · Table 1S