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vibrational frequencies

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2 results in Keywords: vibrational frequencies

Theoretical and Computational Chemistry

Structures, energies and vibrational frequencies of the X and A states of haloacetylene cations, HCCX+ (X = F, Cl, Br, I)

Andrew S. Durden, Marco Caricato, H. Bernhard Schlegel

Version 1 posted 30 July 2024

48

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Theoretical and Computational Chemistry

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

Paige Bowling, Saswata Dasgupta, John Herbert

Version 1 posted 09 February 2024

342

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