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MNDO, AM1 and PM3 semiempirical molecular orbital study of 1-fluorosilatrane

✍ Scribed by G.I. Csonka; P. Hencsei

Book ID: 107812365
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 813 KB
Volume: 446
Category: Article
ISSN: 0022-328X
DOI: 10.1016/0022-328x(93)80040-i

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## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co