Potential Functions and Thermodynamic Properties of UC, UN, and UH
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DOI: 10.1155/2020/7512737
Abstract: Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in… read more here.
Keywords: thermodynamic properties; qcisd; functions thermodynamic; anharmonic frequency ... See more keywords