Optimal selection of partial charge calculation method for rapid estimation of enthalpies of formation from hartree-fock total energy

Journal of Physical Chemistry A

Volumn 106, Issue 50, 2002, Pages 12139-12150

  Ruzsinszky, Adrienn ^a   Van Alsenoy, Christian ^b   Csonka, Gábor I ^a  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; ERROR ANALYSIS; HYDROCARBONS; PROBABILITY DENSITY FUNCTION;

CORRELATION ENERGIES;

MOLECULAR DYNAMICS;

EID: 0037137657     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026913s     Document Type: Article

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