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. 2025 Feb 28;147(10):8145–8155. doi: 10.1021/jacs.4c05856

Table 1. Canonically Averaged Energy Gaps, Root-Mean-Square Nonadiabatic Coupling (NAC), and Decoherence/Pure-Dephasing, ET, and CR Times in the COP@fullerene Systems.

system process band offset/gap (eV) NAC (meV) decoherence (fs) time (ps)
COP@C70 ET 0.65 4.21 28 0.585
COP@C60   0.64 3.99 20 0.783
COP@C84   0.38 29.28 24 0.199
COP@C70 CR 0.77 0.51 14 2.540
COP@C60   0.85 0.39 12 4.570
COP@C84   0.86 0.28 25 8.470