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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 6.

Figure 6

TD-ωPBE/6-31G* computed spectra for pCT− solvated with SPC/Fw waters from snapshots of MM (red) and QM/MM (blue) Langevin dynamics. MM dynamics sample over 500 ps (1000 snapshots), QM/MM dynamics over 125 ps (250 snapshots). Experimental results from Nielsen et al.42 are shown in black for comparison.