Table 1. Comparison of Electrochromic Shifts (in eV) of Site Energies (Qy) from the Gas-Phase to the Protein Matrix for Individual Reaction Center Chromophores, Computed with TD-DFT Using Two Different Range-Separated Density Functionals and with DLPNO-STEOM-CCSD.
| ωB97X-D3(BJ) | LC-BLYP | DLPNO-STEOM-CCSD | |
|---|---|---|---|
| PD1 | –0.018 | –0.016 | –0.020 |
| PD2 | –0.023 | –0.021 | –0.015 |
| ChlD1 | –0.064 | –0.062 | –0.067 |
| ChlD2 | –0.027 | –0.025 | –0.025 |
| PheoD1 | +0.141 | +0.136 | +0.142 |
| PheoD2 | +0.145 | +0.140 | +0.177 |