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Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions

✍ Scribed by Williams, Hayes L.; Chabalowski, Cary F.

Book ID
124055671
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
127 KB
Volume
105
Category
Article
ISSN
1089-5639

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The interactions of two consecutive pyrimidines in DNA with their adjacent residues decrease under photoinduced reaction to the CPD lesion. DFT-SAPT predicts a loss in the interaction energy of 5.8 kcal mol À1 , mostly due to weakening of Hbonding, as shown on p. 1251 by M. Schütz et al.