At present, the calculations that make up MPcules use a small set of DFT methods. Specifically, calculations have been performed using three exchange-correlation functionals -the range-separated hybrid generalized gradient approximation (GGA) functionals ωB97X-D 40 and ωB97X-V 41 and the range-separated hybrid meta-generalized gradient approximation (meta-GGA) functional ωB97M-V 42 -as well as three basis sets from the def2 family with polarization and diffuse functions added: def2-SVPD, def2-TZVPPD, and def2-QZVPPD. Many calculations were performed in vacuum, but calculations using the polarizable continuum model (PCM) and the solvent model with density (SMD) implicit solvent methods are also included. We note that while these calculation methods reflect the data currently in MPcules, the database can easily accept calculations applying any functional and basis set included in Q-Chem.