Govinda Prasad Khanal

Indian Institute of Science

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Elangannan Arunan (1)

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Oct 12, 2026

6d ago

Single-electron Fluorine Bonding. I. The SEFB-15 and CSFB-14 Benchmark Datasets, Reference Binding Energies and Intermolecular Bond Distances: Assessment of M06-2X density functional

M06-2X density functional fails dramatically on single-electron fluorine bonding, overbinding by up to 75% and underestimating bond lengths by 9%, revealing a critical blind spot for this widely used functional.

Govinda Prasad Khanal, Elangannan Arunan

Govinda Prasad Khanal

Publication activitypapers/week, last 8 weeks

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Govinda Prasad Khanal

Publication activitypapers/week, last 8 weeks

Frequent co-authors

Papers (1)