Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities.

ABSTRACT: This study benchmarks the nuclear electronic orbital density functional theory (NEO-DFT) method for a set of molecules that is larger than in previous studies. The focus is on proton affinity predictions to assess the influences of computational parameters. NEO-DFT incorporates nuclear quantum effects for protons involved in protonation processes. Using a test set of 72 molecules with experimental proton affinities as reference, we evaluated various exchange-correlation functionals, finding that B3LYP-based functionals deliver the most accurate results. Among the tested functionals, CAM-B3LYP performs the best with an MAD value of 6.2 kJ/mol with respect to experimental data. In NEO-DFT, electron-proton correlation (epc) functionals were assessed, with LDA-type epc17-2 yielding comparable

SUBMITTER: Khan RU 

PROVIDER: S-EPMC11915487 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature