Influence of Keto-Enol Tautomerism in Regulating CO2 Photoreduction Activity in Porous Organic Porphyrinic Photopolymer

This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Influence of Keto-Enol Tautomerism in Regulating CO2 Photoreduction Activity in Porous Organic Porphyrinic Photopolymer" In the naming of the structures, suffix "m" denotes model, e.g., POP-1m is model system for POP-1 and so on; suffix "n" denotes the enone form of the POP, e.g., POP-1n is the enone form of POP-1m and so on. "rc" denotes radical cation and "ra" denotes radical anion.