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Study of the molecular electrostatic potentials of zeolites: the acidity in offretite

✍ Scribed by Goursot, A.; Fajula, F.; Daul, C.; Weber, J.


Book ID
120332879
Publisher
American Chemical Society
Year
1988
Tongue
English
Weight
698 KB
Volume
92
Category
Article
ISSN
0022-3654

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Suitability of the PM3-derived molecular
✍ Carlos AlemΓ‘n; F.J. Luque; M. Orozco πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 832 KB

A systematic study of the suitability of PM3-derived molecular electrostatic potentials (MEPs) is presented. Forty-six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6-31G\* wave function, as wel