The double-hybrid (DH) time-dependent density functional theory is extended to vertical ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting approximation, effici
This data set contains enthalpies of formation, entropies, heat capacities, and thermal enthalpies for about 400 compounds available in the NIST TRC SOURCE database. The enthalpies of formation are co
We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This method
