For each molecule, TBEs and energy corrections were sourced directly from previous studies by the authors. Each TBE is calculated as the sum of several constituent terms, such as coupled-cluster energy at the complete basis set limit, core-valence electron correlation energy correction, and diagonal Born-Oppenheimer correction. Not all constituent terms were calculated at the same level of theory across all molecules; specific details are provided in Table of the published VIB5 data descriptor. Various versions of MOLPRO and CFOUR programs were utilized for these calculations.