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Volumn , Issue 11, 2009, Pages 1914-1918

On the prediction of 51V hyperfine coupling constants in V IVO complexes through DFT methods

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EID: 61549111187     PISSN: 14779226     EISSN: 14779234     Source Type: Journal    
DOI: 10.1039/b819620f     Document Type: Article
Times cited : (68)

References (36)
  • 20
    • 0003754095 scopus 로고
    • P. Ziesche, and H. Eischrig, Akademie Verlag, Berlin, Germany, p. 11
    • J. P. Perdew, in Electronic Structure of Solids, ed., P. Ziesche, and, H. Eischrig, Akademie Verlag, Berlin, Germany, 1991, p. 11
    • (1991) Electronic Structure of Solids, Ed.
    • Perdew In, J.P.1
  • 21
    • 33645898818 scopus 로고
    • We give here, as an example, the structural details of [VO(salen)] optimized at the B3LYP/6-311g level and, in parentheses, those obtained from X-ray diffraction analysis: VO, 1.601 (1.586 Å), V-O, 1.947 (1.925 Å), V-N, 2.086 (2.056 Å), OV-O, 110.2 (109.4°, mean), OV-N, 104.0 (105.0°, mean). The mean of the absolute deviation from the experimental value is 1.2% for the bond lengths and 0.8% for the bond angles
    • J. P. Perdew Y. Wang Phys. Rev. B 1992 45 13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.