Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set

The importance of spin–orbit effects on the predictions of energetic properties of actinide compounds has been considered for 18 different density functionals, comparing the spin–orbit and non-spin–orbit (“standard”) forms of density functional theory (DFT). A set of enthalpies of formation for 66 s...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (32), p.7029-7037
Hauptverfasser:	Aebersold, Lucas E, Wilson, Angela K
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
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