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We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shieldingconstants, and shielding spans of all the nuclei in 175LuX and 197AuX (X =19F, 35Cl, 79Br, 127I), calculatedusing coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correctiontheory, four-component relativistic density functional theory (relativistic DFT), and non-relativisticDFT. The total nuclear spin–rotation constants determined by adding the relativistic correctionsobtained from DFT calculations to the CCSD(T) values are in general in agreement with availableexperimental data, indicating that the computational approach followed in this study allows usto predict reliable results for the unknown spin–rotation constants in these molecules. The totalNMR absolute shielding constants are determined for all the nuclei following the same approachas that applied for the nuclear spin–rotation constants. In most of the molecules, relativistic effectssignificantly change the computed shielding constants, demonstrating that straightforward applicationof the non-relativistic formula relating the electronic contribution to the nuclear spin–rotation constantsand the paramagnetic contribution to the shielding constants does not yield correct results.We also analyze the origin of the unusually large absolute shielding constant and its relativisticcorrection of gold in AuF compared to the other gold monohalides

Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X = 19F, 35Cl, 79Br and 127I)