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A study of the MBPT correlation corrections within the polarizable continuum model for solvation

✍ Scribed by Alessandro Fortunelli

Book ID
113258695
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
818 KB
Volume
357
Category
Article
ISSN
0166-1280

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## Abstract Potential energy surfaces of the model peptide HCO‐L‐Ala‐NH~2~ were calculated using polarizable continuum model (PCM) for the description of aqueous solution at RHF/3‐21G, RHF/6‐31+G(d), and B3LYP/6‐31+G(d) levels of theory. Energy minima were optimized at all three levels as well as a