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. Author manuscript; available in PMC: 2020 Oct 17.
Published in final edited form as: J Phys Chem Lett. 2019 Oct 3;10(20):6293–6300. doi: 10.1021/acs.jpclett.9b02291

Figure 1.

Figure 1.

TPA of Rh (rPSB11 embedded in the protein cavity) obtained from 10 QM/MM models at the XMCQDPT2 level of theory (XMCQDPT2/cc-pVTZ//CASSCF/6–31G(d)/AMBER models). The color code matches Figure S3.