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Energy as a function of F–F distance for FHF−, comparing conventional DFT and NEO-DFT results to a grid-based reference. Quantization of the proton increases the equilibrium F–F distance. These calculations were performed using the B3LYP electronic functional, the def2-QZVP electronic basis set, and an even tempered 8s8p8d protonic basis set. Data are from Ref. 476.
