Comparison between standard and counterpoise-corrected optimization using some hydrogen and halogen bonded systems

Molecular Physics

Volumn 105, Issue 17-18, 2007, Pages 2259-2268

  Ebrahimi, Ali ^a   Habibi, Mostafa ^a   Masoodi, Hamid Reza ^a  

^a UNIVERSITY OF SISTAN AND BALUCHESTAN   (Iran)

Author keywords

Basis set superposition error; Complexation energy; Counterpoise; Hydrogen bond; Vibrational harmonic frequency

Indexed keywords

BOND LENGTH; COMPLEXATION; GEOMETRY; NATURAL FREQUENCIES; OPTIMIZATION;

BASIS SET SUPERPOSITION ERRORS; COMPLEXATION ENERGIES; STABILIZATION ENERGIES; VIBRATIONAL HARMONIC FREQUENCIES;

HYDROGEN BONDS;

EID: 40949116676     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701537939     Document Type: Article

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