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Volumn 59, Issue 7-8, 2005, Pages 511-516

Binding energies of hydrogen-bonded cis-amide and nucleobase dimers: An evaluation of DFT performance

Author keywords

2 Pyridone dimer; Binding energies; Density functional; Formamide dimer; Hydrogen bonds

Indexed keywords


EID: 24344461352     PISSN: 00094293     EISSN: None     Source Type: Journal    
DOI: 10.2533/000942905777676245     Document Type: Article
Times cited : (21)

References (53)
  • 48
    • 85128519957 scopus 로고    scopus 로고
    • note
    • CBC= -14.35 kcal/mol, about 3% smaller than that obtained here. The difference is due to (1) an error in their BSSE calculation, (2) the combination of fully correlated MP2 with aug-cc-pVXZ basis sets, which is inappropriate [53].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.