Correlated capped subsystem method for the calculation of substituent effects on bond energies

Journal of Physical Chemistry A

Volumn 101, Issue 7, 1997, Pages 1193-1197

  Noland, Molli ^a   Coitino, Elena Laura ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; CORRELATION METHODS; ETHANE; LARGE SCALE SYSTEMS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; SUBSTITUTION REACTIONS;

CORRELATED CAPPED SUBSYSTEM METHOD; DUAL LEVEL STRATEGY; MOLECULAR ORBITAL METHODS; SUBSTITUENT EFFECTS;

BINDING ENERGY;

EID: 0031078281     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9626273     Document Type: Article

References (35)