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. Author manuscript; available in PMC: 2020 Apr 11.
Published in final edited form as: J Phys Chem A. 2019 Apr 2;123(14):3098–3108. doi: 10.1021/acs.jpca.9b00906

Figure 2.

Figure 2

TD-ωb97xd-PCM/6-31G(3df,p) calculated vertical absorption spectrum of G•+-C (yellow color) and 40 nm red-shifted (red color). The experimental data points (blue color) were taken from Figure 1 of reference 14, the pulse radiolysis of one-electron oxidized deoxyguanosine at pH 3.1 and monitored at 10 μs after pulse radiolysis. The simulated spectra of 20 lowest calculated transitions were convoluted using a Gaussian function with a half width at half maximum of 30 nm. The red color curve is y-shifted by 0.02.