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