Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

Molecular Physics

Volumn 108, Issue 19-20, 2010, Pages 2655-2666

  Krieg, Helge ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

density functional theory; dispersion correction (DFT D); molecular quantum mechanics; thermochemical benchmarking

Indexed keywords

BOND SEPARATION; CCSD; CORRELATION EFFECT; DENSITY FUNCTIONALS; DENSITY-BASED; DISPERSION CORRECTION; DISPERSION CORRECTION (DFT-D); QUANTUM MECHANICS; REACTION ENERGY; REFERENCE DATA; REFERENCE ENERGY; STOICHIOMETRIC FACTORS; TEST SETS; THERMOCHEMICAL BENCHMARKING;

BENCHMARKING; DISPERSIONS; ERROR COMPENSATION; MECHANICS; PARAFFINS; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 78449292708     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.519729     Document Type: Conference Paper

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