Species
λ
h
λ
e
h
1
0.142
0.150
2.827
2
0.328
0.180
2.837
3
0.292
0.156
2.790
4
0.315
0.216
2.670
5
0.304
0.110
2.893
6
0.294
0.122
2.866
Table 4:
Calculated molecular λ
e
, λ
h
, and η (all in eV) of 1–6 at the B3LYP/6-
31G(d,p) level.
