New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
Ab initio molecular simulations with numeric atom-centered orbitals.Computer Physics Communications, 180(11):2175–2196, November 2009
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Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.