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The geometries of [Au(tpy)Cl]2+ (tpy = 2,2′:6′,2″‐terpyridine) and its derivatives (1–4) were optimized using relativistic density functional theory (DFT) at both scalar and two‐component spin orbit coupling (SOC) level of theory via zero order regular approximation (ZORA). The combination of OPTX exchange, PW91c correlation functional (denoted as OP91), all‐electron ZORA TZ2P basis set was found...
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