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Zerong Daniel Wang, Meagan Hysmith, Motoko Yoshida, Ben George and Perla Cristina Quintana Theoretical study of the vibrational frequencies of carbon disulfide International Journal of Quantum Chemistry 114

Version of Record online: 25 NOV 2013 | DOI: 10.1002/qua.24586

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Model molecules are often used in benchmark calculations to identify the most appropriate computational approach for describing specific physical properties. Calculations of the vibrational frequencies of CS2 using a combination of theoretical methods and basis sets validate the use of B3LYP and MP2 as the most accurate approaches. Although Hartree–Fock generally overestimates the frequency, it outperforms MP2 and some DFT functionals in predicting the frequency for asymmetric stretching.

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