Contrasting stabilities of classical and bridged pyramidal Si3H3X molecules (X = BH-, CH, N, NH+, NO, SiH, P, PH+, and PO)

Journal of the American Chemical Society

Volumn 118, Issue 15, 1996, Pages 3738-3742

  Jemmis, Eluvathingal D ^a   Srinivas, Gantasala Naga ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX;

ARTICLE; DRUG STABILITY; DRUG STRUCTURE; THERMODYNAMICS;

EID: 0029982194     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9533858     Document Type: Article

References (60)

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57. (a) The basis set LANL1DZ uses the Dunning-Huzinaga valence double-ζ on hydrogen and Los Alamos effective core potentials plus double-ζ on Ge: Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270, 299. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
58. (a) The basis set LANL1DZ uses the Dunning-Huzinaga valence double-ζ on hydrogen and Los Alamos effective core potentials plus double-ζ on Ge: Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270, 299. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
59. 4 is -17.42525 au at the Becke3LYP/LANL1DZ level.
60. The MP2(FC)/6-31G* energy for structure 9 is -998.16338 au and the zero-point energy is 85.5 kcal/mol.