Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs.

J Comput Chem · 2025 · PMC11823592 · PMID 39945524

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closest p

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a clear trendno p-value reported

Regarding DFTB methods, we do not find a clear trend in errors, with LC‐DFTB2 having high errors for both imidazolium species, MAE 10.2 kcal mol −1 , and anion acids, MAE 11.9 kcal mol −1 .

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