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. 2025 Mar 9;15:8150. doi: 10.1038/s41598-025-91223-5

Table 2.

Second order perturbation theory analysis of Fock matrix in water media.

Complex Donor Acceptor E2 (kcal/mol) E(j)-E(i) F(i, j)
PCT@6MCPP LP O73 σ* C22Inline graphicC23 17.27 0.61 0.09
PCT@8MCPP LP O95 σ* C43Inline graphicH87 25.22 0.33 0.08
PCT@10MCPP LP O117 σ* C48Inline graphicH108 32.23 0.29 0.08