Dataset for the theoretical evaluation of inner reorganization energy components of polar and non-polar molecules.

Published: 28 August 2024| Version 1 | DOI: 10.17632/3bvhcpxv82.1
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Description

This dataset consists of raw output files generated from the orca software (versions 5.0.4 and 6.0.0) required to calculate the reorganization energy component λ(+) for anthracene, tetracene, pentacene, and perfluoropentacene (PFP). The output files for calculating the reorganization energy components λ(+) and λ(0) for 1,4-Bis(dimethylamino)benzene (14BDMAB) and four small molecule model systems (NH2-C4H4-CN, NH2-C4H4-CO, NH2-C6H5-2CN, and NH2-C4H4-BH2) are included. This dataset contains 47 DFT functionals. Two basis sets were employed for each functional, specifically Def2-SVP and Def2-TZVPP. This dataset aims to show a reliable Density Functional Theory (DFT) method for accurately forecasting reorganization energies in both polar and non-polar systems. Every tar.gz compressed file has 47 outputs, each corresponding to a DFT functional computation.

Files

Steps to reproduce

Geometry optimizations were performed on neutral and cation molecules of anthracene, tetracene, pentacene, and Perfluoropentacene, 1,4-Bis(dimethylamino)benzene, NH2-C4H4-CN, NH2-C4H4-CO, NH2-C6H5-2CN, and NH2-C4H4BH2 using 47 DFT functionals in orca 5.0.4 and 6.0.0. Initially, the optimization process was performed on each neutral molecule using each functional choice. Subsequently, the optimized geometry of the neutral molecule was utilized as the input geometry for the cation optimization. The reorganization energy component λ(+) refers to the energy difference between the cation molecule at the optimized neutral molecule geometry and the relaxed cation molecule. The λ(0) component is obtained by performing a single-point calculation on the neutral molecule using the optimized geometry of the cation as the input. It is calculated as the energy difference between the optimized neutral molecule and the single point calculation of the neutral molecule using the cation geometry.

Institutions

Universidad Autonoma de Chihuahua

Categories

Theoretical Chemistry, Computational Organic Chemistry, DFT Method Application

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