TY - JOUR
T1 - Assessment of a set of twelve density functionals to estimate the global reactivity of myricetin through the Koopmans’ theorem
AU - Sandoval-Yañez, Claudia
AU - Martínez-Araya, Jorge I.
N1 - Funding Information:
The authors acknowledge the financial support provided by FONDECYT Grant No. 1140289 and the Vicerrectoría de Investigación y Postgrado of the Universidad Autonoma de Chile by its support to improve the written communication of the present article.
PY - 2019/1/1
Y1 - 2019/1/1
N2 - A set of twelve density functionals encompassing Jacob's ladder rungs (GGA, MGGA, HGGA, HMGGA and DHGGA) were analyzed to estimate the myricetin's global reactivity by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the N12-SX density functional overcomes the results quality coming from other very common density functionals. Hereafter, these results confidently allow the use of the N12-SX to conduct calculations.
AB - A set of twelve density functionals encompassing Jacob's ladder rungs (GGA, MGGA, HGGA, HMGGA and DHGGA) were analyzed to estimate the myricetin's global reactivity by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the N12-SX density functional overcomes the results quality coming from other very common density functionals. Hereafter, these results confidently allow the use of the N12-SX to conduct calculations.
KW - Conceptual DFT
KW - Flavonoids
KW - Global reactivity
KW - Koopmans’ theorem
KW - Myricetin
UR - http://www.scopus.com/inward/record.url?scp=85058479394&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2018.11.056
DO - 10.1016/j.cplett.2018.11.056
M3 - Article
AN - SCOPUS:85058479394
SN - 0009-2614
VL - 715
SP - 354
EP - 359
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -