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

Table 6

Static total first hyperpolarizabilities () and the x, y, and z components (in a.u.) for the investigated compounds, calculated at ω = 0.

Compounds	Functional
PEPH	CAM-B3LYP/def2-tzvpp	164.431	−306.450	−4.275	3.00
	wB97-XD/def2-tzvpp	181.233	−306.176	−4.572	3.07
PPEH	CAM-B3LYP/def2-tzvpp	−203.933	−344.709	−83.809	3.54
	wB97-XD/def2-tzvpp	−162.403	−342.327	−85.686	3.36
PNA	CAM-B3LYP/def2-tzvpp	282.566	0.005	−32.048	2.46
	wB97-XD/def2-tzvpp	237.198	0.004	−29.937	2.07