Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
作者： Viktor N. Staroverov , Gustavo E. Scuseria , Jianmin Tao , John P. Perdew
DOI: 10.1063/1.1626543
关键词: Electron affinity 、 Affinities 、 Basis (linear algebra) 、 Thermodynamics 、 Ionization 、 Chemistry 、 Standard enthalpy of formation 、 Atomic physics 、 Density functional theory 、 Bond length 、 Proton
摘要: … , we report separate G2/97 and G3-3 statistics. Based on the G2/97 results shown in Table I, … of all functionals predating TPSS increases significantly from the G2/97 to G3-3 set, in some …
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