Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds

Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model

“…Since these works, it has been shown that DFAs (specifically LDA and GGAs) typically overstabilize fractional charge, argued to be indicative of delocalization error or self-interaction error (SIE). [16][17][18][19][20][21][22][23][24][25] These errors can exacerbate a number of unphysical results such as underestimation of bandgaps 26 or dissociation energies, 27 incorrect reaction barriers, 28 and homogenization of the electron density. 29 Delocalization error and SIE have proven tenacious problems in DFT, and while a number of solutions have been proposed, they have a tendency to increase the difficulty or computational cost of DFA calculations, limiting their applicability.…”

Which DFT factors influence the accuracy of 1H, 13C and 195Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for homo- and hetero-multimetallic compounds and their direct applications

“…DFT functionals represent the Hohenberg–Kohn–Sham legacy and very often they are a valid alternative to the precise, but more costly perturbative and composite methods. 39 When a DFT computational calculation must be carried out, the choice of the functional is almost always the first operation to be performed. To avoid any bias arising from literature studies and recommendations, we analyzed one functional for every type: GGA (generalised gradient approximation), meta-GGA, hybrid, range-separated-hybrid, and hybrid-meta-GGA.…”

Stereo-electronic factors influencing the stability of hydroperoxyalkyl radicals: transferability of chemical trends across hydrocarbons and ab initio methods

“…31 This approach has been successful in benchmarking barrier heights for non-hydrogen-transfer reactions, 32 investigating H-atom abstraction between carboncentered radicals, 33 and for studying various reactions. [34][35][36][37] However, the W1 method is extremely computationally expensive and is not practical to use for high-throughput data generation and large-scale screening of reaction networks.…”