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Journal of Computational Chemistry

Volumn 34, Issue 5, 2013, Pages 379-386

Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions

(2) Singh, Raman K a Tsuneda, Takao a,b

a UNIVERSITY OF YAMANASHI (Japan)

b RIKEN (Japan)

Author keywords

Diels Alder reaction; global hardness; long range corrected; orbital energies; reaction enthalpy

Indexed keywords

BARRIER HEIGHTS; CORRELATION CORRECTIONS; DIELS-ALDER REACTION; FUNCTIONALS; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMO-LUMO GAPS; INTRINSIC REACTION COORDINATE; LONG-RANGE CORRECTED; LONG-RANGE CORRECTIONS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MAXIMUM HARDNESS; ORBITAL ENERGY; OVERALL REACTIONS; PRODUCT MOLECULES; REACTION ANALYSIS; REACTION ENERGETICS; REACTION ENTHALPIES; REACTION PATHWAYS;

CHEMICAL REACTIONS; DISPERSIONS; ENTHALPY; HARDNESS;

DENSITY FUNCTIONAL THEORY;

ACETYLENE; ETHYLENE; ETHYLENE DERIVATIVE; MALEIC ANHYDRIDE; MALEIMIDE; MALEIMIDE DERIVATIVE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

ACETYLENE; ETHYLENES; MALEIC ANHYDRIDES; MALEIMIDES; QUANTUM THEORY; THERMODYNAMICS;

EID: 84872846222 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23145 Document Type: Article

Times cited : (32)

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