XIII. Computational methods DFT calculations were performed with the Amsterdam density functional program80. B3LYP was used as a hybrid exchange-correlation functional88 together with Grimme’s DFT-D3 dispersion correction with Becke-Johnson damping (BJ)89. For all atoms, a Slater-type basis set of triple zeta valence quality with two polarization functions was used (TZ2P)90. For all calculations, scalar relativistic effects using the ZORA (zeroth-order regular approximation) formalism were included. For calculations including gold atoms, spin-orbit coupling was considered. Calculations were always performed with no frozen core (an all-electron basis set) with a "very good" numerical quality. All calculations were performed with a conductor-like screening model (COSMO) to account for solvent effects (acetonitrile).
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