Benchmark studies on protonated benzene (BZH(+)) and water (W-n, n=1-6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

Maiyelvaganan, KR; Ravva, MK; Prakash, M; Subramanian, V

THEORETICAL CHEMISTRY ACCOUNTS, 2020; 139 (9):

Abstract

The selection of a suitable density functional theory (DFT) method is critical to study the interfacial interactions between the protonated species an......

Full Text Link