Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data

Journal of Physical Chemistry A

Volumn 115, Issue 32, 2011, Pages 8990-8996

  Theilacker, Kolja ^a   Arbuznikov, Alexei V ^a   Bahmann, Hilke ^a   Kaupp, Martin ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; CLASSICAL REACTIONS; DISPERSION ENERGIES; EXACT EXCHANGE; EXCELLENT PERFORMANCE; EXCHANGE-CORRELATION FUNCTIONALS; GENERAL APPROACH; HYBRID CONSTRUCTION; HYBRID FUNCTIONALS; KINETIC DATA; REACTION BARRIERS; SPIN-POLARIZED; TWO PARAMETER; WEAK INTERACTIONS;

ATOMIZATION; DISPERSIONS; PARAFFINS; VAN DER WAALS FORCES;

OPTIMIZATION;

EID: 80051763296     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202770c     Document Type: Article

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