A 'universal' B3LYP-based method for gas-phase molecular properties: Bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity

Molecular Physics

Volumn 103, Issue 6-8, 2005, Pages 815-823

  Wright, J S ^a   Rowley, C N ^a   Chepelev, L L ^a  

^a CARLETON UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; DISSOCIATION; ENTHALPY; IONIZATION; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; PROTONS;

BOND DISSOCIATION; CLOSED-SHELL IONS; FUNCTIONAL GROUPS; MOLECULAR PROPERTIES;

MOLECULAR PHYSICS;

EID: 27944455208     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970412331333429     Document Type: Article

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