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https://dspace.ctu.edu.vn/jspui/handle/123456789/61278| Title: | TD-DFT benchmark for UV-Vis spectra of coumarin derivatives |
| Authors: | Mai, Van Bay Nguyen, Khoa Hien Phan, Thi Diem Tran Nguyen, Tran Kim Tuyen Doan, Thi Yen Oanh Pham, Cam Nam Duong, Tuan Quang |
| Keywords: | DFT TD-DFT UV-Vis Coumarin Benchmark |
| Issue Date: | 2021 |
| Series/Report no.: | Vietnam Journay of Chemistry;No.59(2) .- P.203-210 |
| Abstract: | The predictive performances for maximum absorption wavelength of the PBE, BP86, PBE0, B3LYP, M06, M06- 2X, CAM-B3LYP, LC-wPBE, APDF, wB97XD, and PW6B9D3 functionals have been benchmarked through comparison of maximum absorption wavelength values between calculation and experiment of 21 coumarin derivatives. For the results obtained from direct calculation by these functionals, the predictive performance decreases gradually in the following order: B3LYP > APDF > M06 > PW6B9D3 > PBE0 > BP86 > PBE > M06-2X > CAM-B3LYP > wB97XD > LC-wPBE. B3LYP functional gives the best predictive performance, with the smallest value of the mean absolute error (MAE = 15 nm) and the root mean square deviation (RMSD=19 nm). |
| URI: | https://dspace.ctu.edu.vn/jspui/handle/123456789/61278 |
| ISSN: | 2525-2321 |
| Appears in Collections: | Vietnam Journal of Chemistry |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| _file_ Restricted Access | 2.02 MB | Adobe PDF | ||
| Your IP: 3.22.68.29 |
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