Harmonic scale factors of fundamental transitions for dispersion-corrected quantum chemical methods

These two datasets contain quantum-chemical calculations, experimental data, and scripts for obtaining scale factors for harmonic vibrational frequencies for fundamental transitions. The first dataset (scaling_quantum_chemistry.tar.xz) contains quantum-chemical calculations for the training dataset of various molecules and three exemplary molecules: pyrene, protonated LeuEnk, and doubly protonated gramicidin S. The second dataset (scaling_fitting.zip) contains the data and scripts for fitting the scale factors. The training set comprises 441 molecules of various sizes (from diatomics to C60).