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The extended polarizable continuum model for calculation of solvent effects

✍ Scribed by S. Miertuš; V. Frecer; M. Májeková


Book ID
119117038
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
889 KB
Volume
179
Category
Article
ISSN
0166-1280

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Solvent effects on the spin–spin couplin
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The solvent shifts of the spin-spin coupling constants of acetylene were calculated using the polarizable continuum model (PCM) for solvents ranging in polarity from cyclohexane to water, using both density functional theory (DFT) and the complete active space self-consistent field (CASSCF) method.