A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications

Table 8

Dynamic first hyperpolarizbility, alongside its components (in a.u.) for PEPH, PPEH, and p-NA, calculated at λ = 1064 nm ( = 0.04282 a.u.).

Molecule	Level of theory
PEPH	CAM-B3LYP/def2-tzvpp	196.375	−345.519	−4.985	3.43
	wB97-XD/def2-tzvpp	213.408	−344.516	−5.503	3.50
PPEH	CAM-B3LYP/def2-tzvpp	−253.801	−385.087	−96.919	4.07
	wB97-XD/def2-tzvpp	−206.459	−382.986	−93.824	3.85
PNA	CAM-B3LYP/def2-tzvpp	285.562	0.007	−34.921	2.47
	wB97-XD/def2-tzvpp	220.053	0.005	−32.249	1.90