Journal Article Research Support, Non-U.S. Gov't density functional theory thermochemistry 2D materials 789U1901C5 CCSD(T) CCSD(T)-based methods Copper G4 theory More, Thomas Organometallic Compounds Tyndale, William Weizmann-4 theory automatic fitting basis set generation basis set convergence basis set superposition error (BSSE) complementary auxiliary basis set composite ab initio methods computational thermochemistry coupled cluster coupled cluster theory dispersion double hybrid double hybrids electron correlation electronic devices explicitly correlated coupled cluster explicitly correlated methods nanosheets