On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules

Journal of Physical Chemistry A

Volumn 114, Issue 51, 2010, Pages 13402-13410

  Guido, Ciro A ^a   Jacquemin, Denis ^b   Adamo, Carlo ^c   Mennucci, Benedetta ^d  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b Centre National de la Recherche Scientifique   (France)

^c CNRS   (France)

^d UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO APPROACH; CORRELATION FUNCTIONALS; DIAZOMETHANES; DOUBLE BONDS; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GEOMETRY RELAXATION; HARTREE-FOCK EXCHANGES; HIGHLY-CORRELATED; LONG-RANGE CORRECTIONS; ORGANIC MOLECULES; PROPANOIC ACID; PROTONATED; SCHIFF BASIS; SMALL SYSTEMS;

ACETONE; ALDEHYDES; BEHAVIORAL RESEARCH; BUTADIENE; CHEMICAL ANALYSIS; CHEMICAL BONDS; CHROMOPHORES; FUNCTIONAL GROUPS; QUANTUM CHEMISTRY;

EXCITED STATES;

1,3 BUTADIENE; 1,3 BUTADIENE DERIVATIVE; 1,3-BUTADIENE; ACETONE; ACROLEIN; ANION; DIAZOMETHANE; ORGANIC COMPOUND; PROPIONIC ACID DERIVATIVE; PROTON; PYRROLE DERIVATIVE; SCHIFF BASE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; STEREOISOMERISM;

ACETONE; ACROLEIN; ALGORITHMS; ANIONS; BUTADIENES; DIAZOMETHANE; MOLECULAR STRUCTURE; ORGANIC CHEMICALS; PROPIONIC ACIDS; PROTONS; PYRROLES; QUANTUM THEORY; SCHIFF BASES; STEREOISOMERISM;

EID: 78650598086     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp109218z     Document Type: Article

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