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. 2024 Jul 31;11(7):240014. doi: 10.1098/rsos.240014

Table 4.

Reorganization energy (E h, E e) and integral charge transfer (t e, t h) of holes and electrons of styrene monomer calculated using the B3LYP and ωB97XD methods. (Values are given in eV.)

parameters B3LYP ωB97XD
E e 0.393 0.490
E h 0.295 0.380
t e 0.430 0.441
t h 0.375 0.402