Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples

Bednarska, Joanna Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples / Joanna Bednarska, Robert Zaleśny ... [et al.]. -- This article aims at a quantitative assessment of the performances of a panel of exchange-correlation functionals, including semilocal (BLYP and PBE), global hybrids (B3LYP, PBE0, M06, BHandHLYP, M06-2X, and M06-HF), and range-separated hybrids (CAM-B3LYP, LC-omega PBE, LC-BLYP, omega B97X, and omega B97X-D), in predicting the vibrationally resolved absorption spectra of BF2-carrying compounds. To this end, for 19 difluoroborates as examples, we use, as a metric, the vibrational reorganization energy (lambda(vib)) that can be determined based on the computationally efficient linear coupling model (a.k.a. vertical gradient method). The reference values of were determined by employing the CC2 method combined with the cc-pVTZ basis set for a representative subset of molecules. To validate the performances of CC2, comparisons with experimental data have been carried out as well. This study shows that the vibrational reorganization energy, involving Huang-Rhys factors and normal-mode freque

In Journal of Chemical Theory and Computation. -- Washington : The American Chemical Society, 2017. -- ISSN 1549-9618. -- ISSN 1549-9626. -- Vol. 13, no. 9 (2017), pp. 4347-4356

1. vibrationally resolved spectra 2. fluoroborate dyes 3. density functional theory

I. Zaleśny, Robert, 1977-
II. Bartkowiak, Wojciech
III. Ośmiałowski, Borys
IV. Medveď, Miroslav, 1971-
V. Jacquemin, Denis
VI. Journal of Chemical Theory and Computation. -- Vol. 13, no. 9 (2017), pp. 4347-4356

54
BB301