. 2025 Sep 1;14:RP105451. doi: 10.7554/eLife.105451

Table 1. Vertical excitation energies (ΔE_calc) and oscillator strengths (f) computed by quantum mechanics/molecular mechanics (QM/MM) calculations using different QM methods with the cc-pVTZ basis set.

QM Region	sTD-DFT CAM-B3LYP		ADC(2)
QM Region	ΔE_calc nm (eV)	f	ΔE_calc nm (eV)	f
RET +Lyr296+Cl + Ser186+Glu292 (deprotonated)	415 (2.99)	1.54	374 (3.32)	1.64
RET +Lyr296+Cl + Ser186+Glu292 (protonated)	503 (2.47)	1.19	416 (2.98)	1.43
RET +Lyr296+Cl + Ser186+Ala292	499 (2.49)	1.19	426 (2.91)	1.36

Table 1. Vertical excitation energies (ΔEcalc) and oscillator strengths (f) computed by quantum mechanics/molecular mechanics (QM/MM) calculations using different QM methods with the cc-pVTZ basis set.