Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.

J Mol Model · 2011 · PMC3168745 · PMID 20978917

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closest p

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quite significantno p-value reported

It is shown that for certain areas of conformational space in phthalocyanine dimer the differences in values of charge-transfer integrals between the conventional schemes and the CAM-B3LYP functional in values of charge–transfer integrals might be quite significant.

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