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. Author manuscript; available in PMC: 2013 Dec 1.
Published in final edited form as: J Chem Theory Comput. 2012 Oct 6;8(12):5092–5106. doi: 10.1021/ct3006826

Figure 7.

Figure 7

TD-ωPBE/6-31G* computed spectra for pCT− solvated with a shell of 0, 5, 15, 40, and 200 QM waters surrounded by SPC/Fw waters. Configurations are from 125 ps of QM/MM dynamics (250 snapshots).