Research Article
Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study
Table 3
Calculated transition energy and oscillator strength for AG1 and AG2.
| | | 6-31G(d) | 6-31G(d,p) | 6-311G(d) | 6-311+G(d) | 6-311+G(d,p) | | | AG1 | AG2 | AG1 | AG2 | AG1 | AG2 | AG1 | AG1 |
| | S1 | 452.64 (1.790) | 487.83 (1.6155) | 452.87 (1.7863) | 488.09 (1.6129) | 458.17 (1.7797) | 494.18 (1.5986) | 465.08 (1.7598) | 465.60 (1.7556) | | S2 | 338.58 (0.449) | 362.80 (0.603) | 338.91 (0.4499) | 363.21 (0.6039) | 342.81 (0.4511) | 367.82 (0.5939) | 348.11 (0.4518) | 348.75 (0.4527) | | S3 | 302.75 (0.115) | 321.72 (0.085) | 302.99 (0.1156) | 321.98 (0.0853) | 305.55 (0.0928) | 324.54 (0.0763) | 310.18 (0.0632) | 310.65 (0.0613) |
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