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Updated: Oct 24, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Density functionals with full nonlocal exchange, nonlocal rung-3.5 correlation, and D3 dispersion: Combined accuracy
Chloe Ramos1, Jeremiah Muehlbrad1, Benjamin G Janesko1
1Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas, USA.
Abstract:
We introduce the HF-R35-D3(BJ) functional combining full nonlocal exact (Hartree-Fock-like, HF) exchange, inexpensive rung-3.5 correlation constructed from nonlocal one-electron operators, and nonlocal D3 dispersion corrections. HF-R35-D3(BJ) is among the first full-exact-exchange functionals offering competitive accuracy for general main-group thermochemistry, kinetics, and noncovalent interactions. HF-R35-D3(BJ) gives weighted mean absolute deviation WTMAD-2 8.5 kcal/mol across the entire GMTKN55 dataset, outperforming most dispersion-corrected semilocal functionals and approaching the accuracy of dispersion-corrected global hybrids. This requires six fitted parameters, three each in the nonlocal correlation and dispersion corrections. Full nonlocal exchange appears to help give accurate binding energies and reasonable energy orderings for water hexamers. These results motivate continued exploration of inexpensive nonlocal correlation corrections to nonlocal exchange.
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