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

<p>These two datasets contain quantum-chemical calculations, experimental data, and scripts for obtaining scale factors for harmonic vibrational frequencies for fundamental transitions.&nbsp;</p> <p>The first dataset (<span><a href="../api/records/11174948/draft/files/scaling_quantum_chemistry.tar.xz/content" target="_blank" rel="noopener noreferrer">scaling_quantum_chemistry.tar.xz</a></span>) 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 (<span><a href="../api/records/11174948/draft/files/scaling_fitting.zip/content" target="_blank" rel="noopener noreferrer">scaling_fitting.zip</a></span>) contains the data and scripts for fitting the scale factors. The training set comprises 441 molecules of various sizes (from diatomics to C60).&nbsp;</p>