Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the Halogens

Journal of Computational Chemistry

Volumn 25, Issue 1, 2004, Pages 138-150

  Tubert Brohman, Ivan ^a   Guimarães, Cristiano Ruch Werneck ^a   Repasky, Matthew P ^a,b   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

AM1; DFT; Halogen; Heat of formation; MNDO; NDDO; PDDG; PM3; Semiempirical MO methods

Indexed keywords

ACTIVATION ENERGY; BINDING ENERGY; HALOGEN COMPOUNDS; HYDROGEN BONDS; IONIZATION; ISOMERIZATION; LEAST SQUARES APPROXIMATIONS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

HALOGENS; HEAT OF FORMATION; MEAN ABSOLUTE ERROR; SEMIEMPIRICAL MOLECULAR ORBITAL METHODS;

MOLECULAR ORIENTATION;

EID: 0347024882     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10356     Document Type: Article

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