A comparative study on intermolecular hydrogen bond interactions in molecular dimers using different levels of computational methods

Journal of Theoretical and Computational Chemistry

Volumn 11, Issue 6, 2012, Pages 1237-1259

  Wang, Cuihong ^a,b,c   Zhang, Ruiqin ^b   Lin, Zijing ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^c Suzhou Institute for Advanced Study   (China)

Author keywords

density functional theory; DFTB D; Hartree Fock method; Intermolecular hydrogen bonds; MP2

Indexed keywords

EID: 84871733512     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633612500836     Document Type: Article

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