Search results for "nuclear spin–spin coupling constants"

H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin–spin coupling constants (SSCCs) in the BHandH/pcJ‐n and BHandH…

2009

Good performance of segmented contracted basis sets XZP, where X = D, T, Q and 5, for obtaining H2O, H2, HF, F2 and F2O nuclear isotropic shielding constants in the BHandH Kohn–Sham basis set limit was shown. The results of two‐ and three‐parameter complete basis set limit extrapolation schemes were compared with experimental results, earlier literature data and benchmark ab initio results. Similar convergence patterns of shieldings obtained from calculations using general purpose XZP basis sets and from polarization‐consistent basis sets pcS‐n and pcJ‐n, where n = 0, 1, 2, 3 and 4, designed to accurately predict magnetic properties were observed. On the contrary, the SSCCs were more sensit…