Parametrization of nuclear quadrupole coupling constants

Parametrization via linear regression of theoretical electric field gradients 𝑞_𝑖𝑗 (EFG) against experimentally determined nuclear quadrupole coupling constants 𝜒_𝑖𝑗 (NQCCs). The resulting parametrized effective quadrupole moment Q_eff for the selected nucleus can be used to scale own calculations to improve predictions and aid experiments. All structures were optimized at the B3LYP-D3(BJ,abc)/def2-TZVP level of theory. Successive EFG calculations were performed at the B3LYP-D3(BJ,abc)/x2c-TZVPPall level of theory, with the exact two-component theory (X2C) implementation, combined with the finite-nucleus model and picture change effects (relativistic) and without these corrections (non-relativistic). See “Inputs” for tutorials on how to perform own calculations. You can submit data for inclusion on the website under “Submit Data”.

The selected data and references can be downloaded below in .csv and .bib format.