Dataset for the theoretical evaluation of inner reorganization energy components of polar and non-polar molecules.
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 following properties: 1) Cation reorganization energies λ(+) for anthracene(AN3), tetracene(TTA), pentacene(PEN), and perfluoropentacene (PFP) 2) Neutral and cation reorganization energy components λ(+) and λ(0) for 1-N,1-N,4-N,4-N-tetramethylbenzene-1,4-diamine (TL85), N,N-Dimethylaniline (PhNMe2), Benzaldehyde(PhCOH), 4-boranylbuta-1,3-dien-1-amine (RBH2), 5-aminopenta-2,4-dienal (RCOH), 5-aminopenta-2,4-dienenitrile (RCN) and R2CN This dataset aims to show a reliable Density Functional Theory (DFT) method for accurately forecasting reorganization energies in both polar and non-polar systems.
Files
Steps to reproduce
Geometry optimizations were performed on neutral and cation molecules of AN3, TTA, PEN, PFP, TL85, PhNMe2, PhCOH, RBH2, RCOH, RCN, and R2CN 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(+) is 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.