Phys.Chem.Chem.Phys. 2014 - Electronic Supplementary Information (original) (raw)

This document serves as the electronic supplementary information for a study published in Phys.Chem.Chem.Phys. in 2014. It includes detailed tables and figures that summarize various computational methods, including B3LYP/basis set combinations tested, bond lengths, vibrational frequencies, and their comparison with experimental data. The analysis encompasses in vacuo computed properties and provides insights into the accuracy of the models used to study the properties of specific chemical species.