High-quality quantum chemical data for spin state determination in transition-metal complexes

Physical Chemistry Chemical Physics 2026

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Authors: Mandira Dey, Anuj Kumar Ray, Vic Austen, Quan Manh Phung, Takeshi Yanai, Ankan Paul, Debashree Ghosh

DOI: 10.1039/d5cp03964a

Cited by: 2

References: 61

Abstract

, and employ a Δ-machine-learning (Δ-ML) framework to extrapolate CASPT2/CC-level accuracy to an expanded library of 500 complexes.

Magnetism in coordination complexes Molecular spectroscopy and chirality Advanced NMR Techniques and Applications

References 61