A Stokes shift can be computed from the ensemble of VEE/VDEs, but this value should not be rigorously compared to experimental lineshape maxima as spectra generated from the ensemble approach do not include vibronic contributions, which can affect the position of the maxima. Taking the difference between the ensemble spectral maxima gives a value of 0.731 eV, significantly larger than the experimental lineshape Stokes shift value of 0.334 eV. In contrast, the difference in the VEE at the ground state geometry and the VDE at the excited state geometry, both with implicit solvation for the respective state, is only 0.357 eV, as mentioned previously. We can isolate the origin of this difference by comparing VEE and VDE differences. The average VEE value from the explicit solvent snapshots is 3.483 eV, and the implicit solvent-optimized geometry VEE value is 3.605 eV, 0.122 eV higher. In contrast, the average VDE value from the explicit solvent snapshots is 2.786 eV and the implicit solvent-optimized geometry VDE value is 3.248 eV, 0.462 eV higher. There is clearly a much larger discrepancy in VDE compared to VEE, suggesting a substantial change in electronic structure for the explicitly solvated excited state AIMD snapshots compared to the implicitly solvated excited state optimized geometry. This shift to lower VDE for the explicitly solvated excited state is responsible for the overly large computed Stokes shift with the ensemble method.