Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor, James E. Boggs, A. Vargha

DOI: 10.1021/ja00362a005

Journal of the American Chemical Society

Data up to Jan 2025

Published1983

Citations1,502

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Computer science Chemistry Physics Information retrieval Computational chemistry Quantum mechanics

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