Insights into the Intramolecular Properties of η6-Arene-Ru-Based Anticancer Complexes Using Quantum Calculations

Table 5

The NEDA analysis of the complexes showing the contribution of different factors to the total interaction energies (i.e., stability energies).

	Complex 1	Complex 2	Complex 3	Complex 4
ES	−613.65	−232.72	−195.41	−1180.24
POL	−1005.45	−755.32	−631.22	−1056.91
XC	−865.43	−200.66	−178.08	−923.35
DEF	2694.41	1567.78	1317.34	3295.35
SE	488.65	373.76	312.37	454.75
Electrical (ES + POL + SE)	−1130.45	−614.27	−514.26	−1782.4
Charge transfer (CT)	−661.56	−472.22	−351.67	−1441.76
Core (XC + DEF − SE)	1340.33	993.36	826.89	1917.24
Total interaction (𝐸)	−451.67	−93.14	−39.04	−1306.93