MP2, DFT-D, and PCM study of the HMB-TCNE complex: Thermodynamics, electric properties, and solvent effects

International Journal of Quantum Chemistry

Volumn 108, Issue 9, 2008, Pages 1533-1545

  Kysel, Ondrej ^a   Budzák, Šimon ^b   Medveď, Miroslav ^b   Mach, Pavel ^c  

^a Constantine the Philosopher University ^*  (Slovakia)

^b MATEJ BEL UNIVERSITY   (Slovakia)

^c Faculty of Natural Sciences   (Slovakia)

Author keywords

Electric properties; HMB TCNE complex; MP2 method; PCM solvent effects; Thermodynamic properties

Indexed keywords

COMPUTATIONAL GEOMETRY; ETHYLENE; PHASE EQUILIBRIA; SOLVENTS; STABILIZATION; THERMODYNAMICS;

INTERACTION ENERGY; INTERPLANAR DISTANCES; SOLVENT EFFECTS;

BENZENE;

EID: 84961978634     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21685     Document Type: Article

References (36)