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. 2021 Feb 23;17(3):1301–1307. doi: 10.1021/acs.jctc.0c00728

Table 2. Effects of the Environment on the Mean Electronic Energies for the Neutral Inline graphic and Radical Cation States Inline graphic, with, Inline graphic, the Unperturbed (Gas Phase) Electronic Ground-State Energy.

molecule
graphic file with name ct0c00728_m022.jpg
(eV)
graphic file with name ct0c00728_m023.jpg
(eV)
Neutral Ensemble Water Solution
guanosine –2.62 –2.98
adenosine –1.90 –2.18
thymidine –1.91 –2.61
cytidine –2.31 –2.75
Radical Cation Ensemble Water Solution
guanosine –1.18 –6.57
adenosine –1.22 –5.98
thymidine –1.39 –6.47
cytidine –1.21 –6.32
Neutral Ensemble ACN Solution
guanosine –1.82 –2.37
adenosine –1.33 –1.75
thymidine –1.29 –2.06
cytidine –1.38 –2.02
Radical Cation Ensemble ACN Solution
guanosine –1.92 –6.52
adenosine –1.12 –5.64
thymidine –1.31 –6.34
cytidine –1.27 –6.23