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

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.