Report on DFT prediction of selected benchmark catalysts

This deliverable will report on DFT prediction of selected benchmark catalysts as described in Task 2.1. Specifically reaction energetics determined using GGA functionals will be benchmarked against hybrid functionals and truncated cluster calculations using coupled cluster methods for a range of representative systems Solvation energies as well as adsorbate-field interactions determined with implicit solvent calculations will be benchmarked and fitted against fully explicit ab initio molecular dynamics simulations