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Volumn 220, Issue 2, 2003, Pages 276-290

Theoretical prediction of spectroscopic constants of 1-alkoxy radicals

Author keywords

[No Author keywords available]

Indexed keywords

FREE RADICALS; GROUND STATE; ISOMERS; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; TENSORS;

EID: 0042387721     PISSN: 00222852     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2852(03)00131-0     Document Type: Article
Times cited : (34)

References (65)
  • 28
    • 85031069642 scopus 로고    scopus 로고
    • note
    • s symmetry can be used to accelerate the calculations.
  • 32
    • 85031066660 scopus 로고    scopus 로고
    • note
    • J.F. Stanton, J. Gauss, W.J. Lauderdale, J.D. Watts, R.J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P.R. Taylor, the ABACUS integral derivative program written by T. Helgaker, H.J.Aa, Jensen, P. Jørgensen P.R. Taylor, and the PROPS property evaluation integral code of P.R. Taylor.
  • 38
    • 85031075748 scopus 로고    scopus 로고
    • note
    • Extensible Computational Chemistry Environment Basis Set Database, developed and ditributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy, http://www.emsl.pnl.gov:2080/forms/basisform.html.
  • 40
    • 85031069671 scopus 로고    scopus 로고
    • MacroModel 7.0 is a program suite from Schrodinger, Inc.
    • MacroModel 7.0 is a program suite from Schrodinger, Inc. http://www.schrodinger.com/Products/macromodel.html.
  • 55
  • 64
    • 85031067040 scopus 로고    scopus 로고
    • note
    • DALTON an ab initio electronic structure program written by T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Agren, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Johnsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T. Saue, P.R. Taylor, O. Vantras.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.