Computational study of hydrogen bonding in phenol-acetonitrile-water clusters

Bulletin of the Korean Chemical Society

Volumn 25, Issue 8, 2004, Pages 1161-1164

  Ahn, Doo Sik ^a   Lee, Sungyul ^a   Won, Jo Cheong ^b  

^a Kyung Hee University   (South Korea)

^b Inha University   (South Korea)

Author keywords

Hydrogen bonding; Mixed cluster

Indexed keywords

ACETONITRILE; PHENOL; WATER;

ARTICLE; BINDING AFFINITY; CRYSTAL STRUCTURE; HYDROGEN BOND; MATHEMATICAL ANALYSIS; STRUCTURE ANALYSIS;

EID: 4944222363     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2004.25.8.1161     Document Type: Article

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25. The basis set superposition error of the binding energies may not be calculated unambiguously, but is estimated to be about 20-30% from our experience for phenol - water or water - acetonitrile clusters.