Photophysical properties of nickel and palladium complexes with corrin and porphyrin from the perspective of theoretical calculations

RepOD 2026 Dataset Open access

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Authors: Maria Jaworska
DOI: 10.18150/ejpjyp
Cited by: 0

Abstract

The dataset contains DFT, TDDFT, and NEVPT2 calculations for nickel and palladium complexes with corrin and porphyrin. The calculations include ground-state and triplet-state geometry optimizations, electronic spectra, emission spectra, SOC coefficients, and NEVPT2 spectra.

Fields of Study & Subjects

Porphyrin and Phthalocyanine Chemistry Photochemistry and Electron Transfer Studies Advanced Chemical Physics Studies

Publication details

Journal / source
RepOD
Publication date
1 January 2026
Language
EN
Document type
Dataset