2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome
Single point calculations using DFT for the molecules present in the G3/05 test set. These calculations were used to train AI models to predict the best functional to be used in the determination of h
