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. 2024 Oct 24;67(21):19103–19120. doi: 10.1021/acs.jmedchem.4c01575

Table 3. Calculated Values of ETS-Energy Decomposition Analysis Performed on the Considered Structures (All Values in kcal/mol per Ligand).

  ΔEorb ΔEelstat ΔEPauli ΔEdisp ΔEbond
ΔEster
ETS-1
Cisplatin –47.97 –107.22 +117.65 –1.97 –39.51
+10.43
trans-2 –53.11 –102.43 +117.96 –6.74 –44.31
+15.53
cis-2 –54.48 –108.89 +124.92 –6.88 –45.33
+16.03
ETS-2
Cisplatin –79.22 –269.88 +85.72 –1.31 –264.68
–184.16
trans-2 –112.10 –217.29 +106.00 –2.39 –225.78
–111.29
cis-2 –113.03 –221.82 +109.00 –2.44 –228.29
–112.82