Molecular modeling studies on the structure and electronic properties of Bis(thiophosphorylamines) and their zinc complexes

Journal of Physical Chemistry A

Volumn 102, Issue 34, 1998, Pages 6871-6876

  Morley, John O ^a   Charlton, Michael H ^b  

^a SWANSEA UNIVERSITY   (United Kingdom)

^b ASTRAZENECA   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037629399     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9819238     Document Type: Article

References (26)

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15. (b) For a detailed description of the triple-ζ valence polarized basis set see: Dunning, T. H. J. Chem. Phys. 1971, 55, 716; McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639; Binning, R. C.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206.
16. (b) For a detailed description of the triple-ζ valence polarized basis set see: Dunning, T. H. J. Chem. Phys. 1971, 55, 716; McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639; Binning, R. C.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206.
17. (b) For a detailed description of the triple-ζ valence polarized basis set see: Dunning, T. H. J. Chem. Phys. 1971, 55, 716; McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639; Binning, R. C.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206.
18. GAMESS-UK is a package of ab initio programs written by Guest, M. F.; van Lethe, J. H.; Kendrick, J.; Schoffel, K.; Sherwood, P.; Harrison, R. J., with contributions from Amos, R. D.; Buenker, R. J.; Dupuis, M.; Handy, N. C.; Hiller, I. H.; Knowles, P. J.; Bonacic-Koutecky, V.; von Niessen, W.; Saunders: V. R.; Stone, A. (available form The Daresbury Laboratory, Warrington, UK). The package is derived from the original GAMESS code due to Dupuis, M.; Spangler, D.; Wendoloski, J. NRCC Software Catalogue, Vol. 1, Program No. QG01 (GAMESS), 1980.
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