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Volumn 45, Issue 9, 2006, Pages 3557-3568

Synthesis, molecular and electronic structure, and TDDFT and TDDFT-PCM study of the solvatochromic properties of (Me2Pipdt)Mo(CO) 4 complex (Me2Pipdt = N,N′-dimethylpiperazine-2,3- dithione)

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EID: 84962339978     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic051653p     Document Type: Article
Times cited : (61)

References (76)
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    • as developed and distributed 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, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 4/22/01, as developed and distributed 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, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
    • Basis Sets Were Obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 4/22/01
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    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 1949-1960
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    • note
    • For calculating the high-energy Rydberg state transitions that involve low-energy occupied and high-energy unoccupied orbitals, accurate descriptions of diffuse molecular orbitals are often required. Sometimes this necessitates the inclusion of diffuse basis functions. Because we are interested in the valence region, which involves only valence electrons, it is not necessary to include diffuse functions in the basis set.


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