Research Article
A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Table 5
The average linear static polarizability
(in esu) and their
x,
y, and
z components (in a.u.) of PEPH, PPEH, and PNA.
| | Compounds | Level of theory | | | | |
| | PEPH | CAM-B3LYP/def2-tzvpp | 348.32 | 181.93 | 143.36 | 3.327 | | wB97-XD/def2-tzvpp | 348.61 | 182.47 | 143.95 | 3.334 |
| | PPEH | CAM-B3LYP/def2-tzvpp | 346.03 | 178.78 | 136.21 | 3.265 | | wB97-XD/def2-tzvpp | 346.28 | 179.26 | 136.88 | 3.272 |
| | PNA | CAM-B3LYP/def2-tzvpp | 146.13 | 98.79 | 48.83 | 1.451 | | wB97-XD/def2-tzvpp | 145.59 | 98.95 | 49.17 | 1.451 |
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