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Extensive Theoretical Studies of the Hydrogen‐bonded Complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2

MJ Frisch, JED Bene, JS Binkley, HF Schaefer: “Extensive Theoretical Studies of the Hydrogen‐bonded Complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, (NH3)2 · 1986 · DOI 10.1063/1.450390

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physics.chem-ph 1

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Electronic Energy Singularities of Weakly H-bonded Ammonium Dimer

physics.chem-ph · 2025-04-23 · reject · novelty 3.0

Quantum-chemistry torsional energy scans of the ammonium dimer show non-smooth, history-dependent profiles that the author labels electronic energy singularities, but the analysis does not rule out SCF convergence artifacts.

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  • Electronic Energy Singularities of Weakly H-bonded Ammonium Dimer physics.chem-ph · 2025-04-23 · reject · none · ref 3

    Quantum-chemistry torsional energy scans of the ammonium dimer show non-smooth, history-dependent profiles that the author labels electronic energy singularities, but the analysis does not rule out SCF convergence artifacts.