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
LP-ZPE correction scheme is applied to the water dimer system. Ground state BOMD simulations are carried out for 125 trajectories with MP2/aug-cc-pVDZ level of theory. Two types of dynamics have been
The expanded porphyrins have become a useful tool to synthesize new Hückel-to-Möbius topological switches. Only applying small changes in the external conditions (temperature, solvent, redox potenti
