Geometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear-Electronic Orbital DFT and Energy Decomposition Analysis.

J Comput Chem · 2025 · PMC12423738 · PMID 40931740

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closest p

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a clear trendno p-value reported

The bond strength shows a clear trend of Br > Cl > F, which is seen in Δ E bond as well as Δ E int .

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