I am very happy to share our new collaborative work with Stephan P. A. Sauer. I would also like to congratulate Elif Kucukefe for the tremendous hard work and dedication that made this study possible.
Our new paper has now been published in Physical Chemistry Chemical Physics:
“Benchmarking B3LYP, PBE0 and M06L for nuclear spin-spin couplings against CC3: influence of geometry optimization”
In this work, we benchmarked the DFT functionals B3LYP, PBE0, and M06L for the calculation of indirect nuclear spin-spin coupling constants (SSCCs) using high-level CC3 reference data.
The study investigates 45 coupling constants in 13 electron-correlation-rich small molecules, covering one-, two-, and three-bond couplings. A major focus of the work is understanding how the geometry optimization method influences the final SSCC values.
This work highlights the strong interdependence between molecular geometry and magnetic response properties, reinforcing the importance of carefully selecting both the electronic structure method and the geometry optimization protocol in computational NMR studies.
The paper is now available in PCCP:
