Dataset for "New generation of effective core potentials from correlated calculations: 2nd row elements"
Contained in the 'Molpro' directory is the full set of Molpro input (filename.com) and output (filename.{out,xml}) files used in the study including any ancillary files such as basis set inputs, etc.. All molecular, atomic spectra and atomic total energy calculations are represented in these files. The two directories 'Spectra' and 'Molecules' contain the compiled CCSD(T) energies for all core approximations. Within the 'Spectra' directory, all electron affinities and ionization potentials are given for each atom and each core approximation. Within the 'Molecules' directory, all binding energies are given for each molecule and core approximation.