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Journal of Molecular Structure: THEOCHEM

Volumn 578, Issue 1-3, 2002, Pages 229-247

How accurately can we calculate molecular CH and CC re distances by DFT methods? Dependence on basis sets and functionals, estimations of experimentally inaccessible re distances and distance-dependent scaling factors for approximations of triple-zeta quality

(2) Neugebauer, Alexander a Häfelinger, Günter a

a UNIVERSITY OF TÜBINGEN (Germany)

Author keywords

Applications to hydrocarbons, alanin dipeptide and vitamin A; Approximation of higher order basis set distances; Density functional theory; Distance dependent scaling factors; Equilibrium re distances

Indexed keywords

CARBENOID; CARBON; DIPEPTIDE; HYDROCARBON; RETINOL;

ACCURACY; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; PREDICTION; REGRESSION ANALYSIS; TECHNIQUE; THEORY;

EID: 0037074758 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(01)00703-5 Document Type: Article

Times cited : (15)

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