Relativistic effects are crucial for predicting the correct holodirected structure of W6S17, contrasting with the homodirected geometry from non-relativistic calculations.
DFT functionals are tested against CCSD(T) for the calculation of EFGs, and applied to model systems of the CueR metal site. Large model systems are required for accurate results. Nuclear decay of Ag(I) to Cd(II) leads to distortion of the metal site.
Density Functional Theory (DFT) calculations were employed to systematically study the accuracy of various exchange-correlation functionals in reproducing experimental 31P NMR chemical shifts, δExp(31P) for Keggin and corresponding lacunary clusters.
The relativistic spin–orbit contributions to 13C and 1H NMR chemical shifts in the vicinity of heavy atoms are computed using a novel Δ-machine learning approach at virtually no extra computational cost.
Reactions of a manganese ethylene hydride complex with hydrogermanes afforded germylene hydride complexes and a germanide complex.