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. Author manuscript; available in PMC: 2014 Aug 1.
Published in final edited form as: Photochem Photobiol Sci. 2013 Aug;12(8):1328–1340. doi: 10.1039/c3pp25430e

Figure 11.

Figure 11

Energy level diagram of 1ππ*(CT) excited states of 8-oxoG-A base pair along with the optimized PT-CT excited state (1ππ*(CT)OPT) in ε = 78.4 (water); 4.0 (DNA) and 1.0 (gas phase). For details see Figure 8 and Table 5. Calculations were done using the PCM-TD-ωB97XD/6–31G* method.