Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods
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DOI: 10.1021/acsomega.7b01203
Abstract: We tested a battery of density functional theory (DFT) methods ranging from generalized gradient approximation (GGA) via meta-GGA to hybrid meta-GGA schemes as well as Møller–Plesset perturbation theory of the second order and a single… read more here.
Keywords: density functional; theory; inorganic molecules; spectroscopy ... See more keywords