The Importance of the Density Functional Theory Exchange-Correlation Hartree-Fock Term in Magnetic Resonance: Application to an Aqueous Environment.
Provasi PF, Modesto-Costa L, Sampaio F, Silva T, da Cunha AR, Andrade-Filho T, Gester R.
Provasi PF, et al.
J Phys Chem A. 2023 Jan 26;127(3):619-626. doi: 10.1021/acs.jpca.2c05623. Epub 2023 Jan 17.
J Phys Chem A. 2023.
PMID: 36648308
Compared to the accurate results of second-order polarization propagator approximation (SOPPA) and experimental data, all NMR parameters show a huge dependence on the size of the HFE contribution. For instance, the inclusion of this term in (1)J(OH) and (2)J(HH) ind …
Compared to the accurate results of second-order polarization propagator approximation (SOPPA) and experimental data, all NMR parameters sho …