Nal/basis set mixture BP86/6-311G*.40?three Solvation effects had been taken
Nal/basis set mixture BP86/6-311G*.40?three Solvation effects have been taken into account with the Polarized Continuum Model (PCM),44?7 applying = 4.0. This can be referred to as the BP86/6-311G*/PCM method or…