Počet záznamov: 1
Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples
SYS 0255112 LBL 01090^^^^^2200265^^^450 005 20240510100104.8 014 $a 000410867500035 $2 CCC 014 $a 000410867500035 $2 WOS CC. SCIE 014 $a 2-s2.0-85029220837 $2 SCOPUS 014 $a 28777575 $2 MEDLINE 014 $a 28777575 $2 PubMed 017 70
$a 10.1021/acs.jctc.7b00469 $2 DOI 100 $a 20180205d2017 m y slo 03 ba 101 0-
$a eng 102 $a US 200 1-
$a Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples $f Joanna Bednarska, Robert Zaleśny ... [et al.] 330 $a 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 463 -1
$1 001 umb_un_cat*0293283 $1 011 $a 1549-9618 $1 011 $a 1549-9626 $1 200 1 $a Journal of Chemical Theory and Computation $v Vol. 13, no. 9 (2017), pp. 4347-4356 $1 210 $a Washington $c The American Chemical Society $d 2017 606 0-
$3 umb_un_auth*0265433 $a vibrationally resolved spectra 606 0-
$3 umb_un_auth*0265434 $a fluoroborate dyes 606 0-
$3 umb_un_auth*0246085 $a density functional theory 615 $n 54 $a Chémia 675 $a 54 700 -1
$3 umb_un_auth*0265435 $a Bednarska $b Joanna $4 070 $9 30 701 -1
$3 umb_un_auth*0248131 $a Zaleśny $b Robert $f 1977- $9 30 $4 070 701 -1
$3 umb_un_auth*0248229 $a Bartkowiak $b Wojciech $4 070 $9 10 701 -1
$3 umb_un_auth*0256108 $a Ośmiałowski $b Borys $4 070 $9 10 701 -0
$3 umb_un_auth*0002811 $a Medveď $b Miroslav $f 1971- $9 10 $4 070 $p UMBFP08 $T Katedra chémie 701 -1
$3 umb_un_auth*0107850 $a Jacquemin $b Denis $4 070 $9 10 801 $a SK $b BB301 $g AACR2 $9 unimarc sk 856 $u https://pubs.acs.org/doi/full/10.1021/acs.jctc.7b00469 $a Link na plný text T85 $x existuji fulltexy
Počet záznamov: 1