(a)
(b)
Figure 4:
(a) A S
0
/T
1
-MEPSX curve for
↔
↔
at the CASPT2 level (see Section
2.4
for details of the CASPT2 calculations) and (b) a S
0
/T
1
-MEPSX curve for the same reaction at the UB3LYP/aug-cc-pVDZ level.
