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Density Functional, Hartree−Fock, and MP2 Studies on the Vibrational Spectrum of Phenol

✍ Scribed by Michalska, D.; Bieńko, D. C.; Abkowicz-Bieńko, A. J.; Latajka, Z.


Book ID
121311807
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
251 KB
Volume
100
Category
Article
ISSN
0022-3654

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The geometry and vibrational spectrum of TeCl was calculated with 4 w Ž . various quantum chemical methods Hartree᎐Fock, second-order Møller-Plesset MP2 Ž . x and generalized gradient approximation density functional theory GGA-DFT . Five different basis-set combinations were tested: the relativisti