## What is/are Dft Functional?

Dft Functional - The approach based on calculations on ionic couples is not able to reproduce the experimental data, whatever the used DFT functional.^{[1]}In terms of energetics, the conventional PBE-DFT functional resulted to no binding between graphene and hBN, while utilizing the TS correction resulted to graphene-hBN adhesion energy value that is consistent with previous theoretical and experimental works.

^{[2]}One of the common strategies employed to merge wave function theory (WFT) with DFT relies on the range separation of the Coulomb operator in which DFT functionals take care of the short-distance part, while long-range inter-electronic interactions are evaluated by using the chosen wave function method (WFT-srDFT).

^{[3]}Reactive modeling will focus on the competitive solvent and salt reduction at the passivated electrochemical interfaces using Born Oppenheimer Molecular Dynamics (BOMD) simulations using DFT functionals.

^{[4]}The geometry of each intermediate structure was optimized using B3LYP/DFT functional and the standard 6-311++G(d,p) orbital basis set.

^{[5]}This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems.

^{[6]}Beyond this diol-probed threshold, the accurate prediction of hydrogen bond induced shifts of different magnitudes remains one of the challenges for DFT functionals.

^{[7]}The present calculations suggest that those DFT functionals would not lead to agreement with the experimental EPR results either.

^{[8]}Plus, the DFT functional from material studio 8.

^{[9]}This study suggests an overall better agreement between the theoretical results obtained with the DFT functionals corrected for the dispersive forces, with a better performance of hybrid functionals over PBE.

^{[10]}First, the global minimum structures of CuxZny (x + y = 14) alloy clusters are searched by an unbiased global method of genetic algorithm directly using the DFT functional.

^{[11]}Compared to calculations at the MP2 level none of the DFT functionals can compete with MP2 for the 13C chemical shifts but for the 1H chemical shifts the investigated DFT functionals are shown to give better agreement with experiment than MP2 calculations.

^{[12]}Therefore, we have run geometry optimization on periodic models of the collagen protein using a variety of approaches based on the most commonly used DFT functionals (PBE, HSE06, and B3LYP) with and without dispersion correction (D3ABC).

^{[13]}The conformational distributions yielded the free energy profiles of the DFT functional and basis set combinations.

^{[14]}However, no DFT functional has been shown to give an entirely satisfactory description of the structure of liquid water.

^{[15]}In general, vibrational correction significantly improved most DFT functionals' performance but did not change its overall ranking.

^{[16]}We find that (a) DLPNO-CCSD(T) with TightPNO cutoffs is an acceptable substitute for full canonical CCSD(T) calculations on this system; (b) for the closed-shell systems where it could be applied, LNO-CCSD(T) with tight convergence criteria is very close to the canonical results; (c) the recent ωB97X-V and ωB97M-V functionals exhibit superior performance to commonly used DFT functionals in both closed- and open-shell calculations; (d) the revDSD-PBEP86 revision of the DSD-PBEP86 double hybrid represents an improvement over the original, even though transition metals were not involved in its parametrization; and (e) DSD-SCAN and DOD-SCAN show comparable efficiency.

^{[17]}The ring currents in these systems are well-reproduced by density functional theory (DFT), although the choice of DFT functional often turns out to be critical.

^{[18]}Importantly, the interplay between spin-state dependent reaction energetics and exchange effects on spin-state ordering means that the choice of DFT functional strongly influences whether the minimum energy pathway is spin-conserved.

^{[19]}However, no DFT functional has been shown to give an entirely satisfactory description of the structure of liquid water.

^{[20]}DFT functionals from the B3LYP, PBE, TPSS, M06, and M11 families with standard Correlation Consistent, 6-311G split valence family, as well as Sadlej, and Sapporo polarized triple-ζ basis sets were assessed.

^{[21]}In general, vibrational correction significantly improved most DFT functionals’ performance but did not change its overall ranking.

^{[22]}For the optimization of geometry of investigated molecules, DFT functional B3LYP/6-31g(d) has been used and TD-B3LYP/6-31g(d) has been used to obtain the best results of calculations inexcited state.

^{[23]}This QEDFT functional accounts for the quantized nature of light while remaining computationally simple enough to allow its application to a large range of systems.

^{[24]}Several sets of DFT functionals and basis sets were tested to identify the best level of theory for the selected nitrogenous salts.

^{[25]}First of all, the electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT functional for CH3NH3SnBr3.

^{[26]}In this study, other DFT functionals (PBE0 and double hybrid B2PLYP) along with RI-MP2 are employed to study the conformational behavior of the galactofuranoside ring.

^{[27]}Here, the focus is on two-dimensional (2D) materials and the goal is to provide a broad overview of the performance of DFT functionals by considering a large test set of 298 2D systems.

^{[28]}Importantly, the interplay between spin-state dependent reaction energetics and exchange effects on spin-state ordering means that the choice of DFT functional strongly influences whether the minimum energy pathway is spin-conserved.

^{[29]}Herein, the cheminformatics is used to recognize the topological structure of molecules, the ML models are used to build the relationships between topology and computational cost, and the MWI framework is used to hold various combinations of DFT functionals and basis sets in DFT/TDDFT calculations.

^{[30]}The comparative study reveals that DFTB can be used for performing metadynamics simulations quipped with much less computational cost than DFT functionals.

^{[31]}Here, in order to sort out some DFT functionals in searching the transition states in a N N bond cleavage reaction mediated by the diiron complexes, we compared 49 density functionals with benchmark data of MP2 and DLPNO-CCSD(T) methods.

^{[32]}Considerations of higher-order excitations in DLPNO-STEOM-CCSD assign the correct excited state energy level ordering of Azine derivative while DFT functionals fall short in this context.

^{[33]}

## long range corrected

The performance of DFT functionals is investigated using B3LYP hybrid functional and three long-range corrected functionals (CAM-B3LYP, LC-ωPBE, and ωB97XD) in conjunction with 6-31G(d,p) basis set.^{[1]}The performance of DFT functionals is investigated using B3LYP hybrid functional and three long-range corrected functionals (CAM-B3LYP, LC-ω PBE, and ω B97XD) in conjunction with 6-31G(d,p) basis set.

^{[2]}

## Hybrid Dft Functional

The C3v conformer of XeF6 was stable only with HF, CCSD, and hybrid DFT functionals with at least 28% exact HF exchange.^{[1]}Therefore, a systematic study is performed where the fraction of exact exchange in a hybrid DFT functional is used as a parameter.

^{[2]}However, the optoelectronic properties of the large band gap Ti and Zr based perovskite oxides are further improved if computed with the mBJ-LDA potential functional, whereby an even higher level of accuracy than with SCAN is achieved, with results that are comparable to the computationally expensive hybrid DFT functionals.

^{[3]}We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark.

^{[4]}A theoretical study of gaseous As4 S4 and In2 AsS2 was performed using both B3LYP, M06, PBE0, and TPSSh hybrid DFT functionals and an ab initio wave function-based MP2(Full) method.

^{[5]}Using an LCAO approach with periodic boundary conditions, hybrid DFT functionals and a triple zeta basis set, the (001)-surface of WO3 is modelled, and the adsorption of different species occurring in the reaction cycle is analysed.

^{[6]}A set of four free ligands in their neutral and radical anionic forms, and two of their zinc complexes in their dicationic and monocationic radical forms, is used to compare a large panel of pure, conventional, and long-range corrected hybrid DFT functionals; coupled cluster single and double calculations are used alongside experimental results as benchmarks.

^{[7]}We show that non-hybrid DFT functionals and TPSSh give the most accurate structures of the resting active site, whereas B3LYP and PBE0 give the best H2 dissociation energies.

^{[8]}In this respect, this work aims to study the crystal structure and the phonon spectrum of MF2 crystals (M = Ca, Sr, Ba, Pb) in both the cubic and orthorhombic phases, using the MO LKAO approach with hybrid DFT functionals that take the contribution of nonlocal exchange in the Hartree—Fock formalism into account.

^{[9]}In this work two high density functional theory (DFT) correlation methodologies, the so called DFT+U (or GGA+U) implementation and the exact exchange of correlated electrons (EECE), hybrid DFT functional (or one case of hybrid DFT), are tested to determine the mechanical properties of americium-II.

^{[10]}Both the intra- and intermolecular (across the hydrogen bond) coupling constants are calculated for the linear form of the clusters containing up to three molecular monomers using different hybrid DFT functionals.

^{[11]}In this work, we use hybrid DFT functional to resolve this problem.

^{[12]}All the calculations were carried out in framework of crystalline orbitals as linear combination of atomic orbitals approach, with hybrid DFT functionals, using the CRYSTAL14 program designed for simulating periodic structures.

^{[13]}

## Different Dft Functional

In this study, excitation energies, geometries of the ground state and excited state, dipole moment, and absorption spectra have been assessed using different DFT functionals like B3LYP, CAM-B3LYP, and ωB97XD with 6–31/G (d, p) basis set for broad understanding about structural properties at different functionals.^{[1]}To estimate the singlet triplet gap for such systems, we have improved the reference orbitals for CCSD(T) calculation using different DFT functionals.

^{[2]}Different DFT functionals, and basis sets, were used in the calculations of the bixin, norbixin, and their trans-isomers (molecules present in Bixa Orellana L.

^{[3]}The energy orders of low-lying isomers were assessed with different DFT functionals and CCSD (T).

^{[4]}In this study, to determine the reduction potentials of uranyl complexes in non-aqueous solutions, a hybrid density functional theory (DFT) approach was used in which two different DFT functionals, B3LYP and M06, were applied.

^{[5]}The results of second hyperpolarizability calculated by using different DFT functionals are found to be consistent with the CCSD results obtained for the aug-cc-pVTZ basis set.

^{[6]}The degrees of bond-length alternation (BLA) obtained with the MP2 method and different DFT functionals when taking into account polar solvents are very small and decrease with increasing solvent polarity; also, moderate reductions in S0→S1 transition energies and increases in their corresponding transition dipole moments are found with higher solvent polarity.

^{[7]}

## Three Dft Functional

Overall, only three DFT functionals (BMK, PW6B95, and MN12-SX) are able to surpass (or attain near) chemical accuracy for both barrier heights and reaction energies.^{[1]}The obtained results indicate that the SMD continuum model in conjunction with any of the three DFT functionals (B3LYP, M06-2X, and M11) agrees with the observed experimental values.

^{[2]}Three DFT functionals were employed to calculated theoretical parameters: B3LYP, M06-2X, and ωB97XD.

^{[3]}Here, ‘Rh’, ‘Ru’ and ‘Sn’ doped on Ptn+ (n = 3 and 4) clusters are investigated under three DFT functional (MN12-SX, M06-D3 and TPSSh) using def2TZVPP basis set.

^{[4]}

## Variou Dft Functional

The benchmark studies using a set of literature examples and various DFT functionals revealed the hybrid-GGA B3LYP as the best one for prediction of FeIII⋯FeIII antiferromagnetic exchange couplings of small magnitude.^{[1]}We discuss the performance of various DFT functionals, including PBE, PBE + U (U = 2 eV), SCAN and SCAN + rVV functionals with non-magnetic and ferromagnetic spin ordering, and show that the calculated phase stabilities depend on the chosen functional.

^{[2]}Time‐dependent (TD) density functional theory (DFT) and Franck‐Condon Hertzberg‐Teller (FCHT) calculations of various DFT functionals [B3LYP, CAM‐B3LYP, ωB97XD, and optimally tuned (OT) long‐range corrected (LC)‐BLYP] were performed to examine how well DFT functionals can predict the experimental absorption and fluorescence spectra of a 12‐carbon nanobelt (CNB).

^{[3]}We strive for conclusions that are general for various DFT functionals, although for macrocycles with up to 20 π-electrons in their main conjugation paths we find that for their T1 states single-point energies at both canonical UCCSD(T) and approximative DLPNO-UCCSD(T) levels are lowest when based on UB3LYP over UM06-2X and UCAM-B3LYP geometries.

^{[4]}

## Accurate Dft Functional

These challenges starkly contrast with the well-trodden regions of small-organic-molecule chemical space, where the analytical forms of molecular mechanics force fields and semiempirical theories have for decades accelerated the discovery of new molecules, accurate DFT functional performance has been demonstrated, and gold-standard methods from correlated wavefunction theory can predict experimental results to chemical accuracy.^{[1]}The high-level W1BD and CCSD(T)/CBS theoretical calculations are used as a benchmark for a series of DFT calculations toward the selection of accurate DFT functionals for large reaction systems in this work.

^{[2]}We performed a systematic investigation to determine the most accurate DFT functional in the prediction of geometrical parameters and vibrational frequencies for p-coumaric acid (p-CA).

^{[3]}

## Two Dft Functional

In addition, for the comparison study of obtained data of the GGA with PBE functional with two DFT functionals, such as LDA with CA-PZ and GGA with RPBE methods have been performed.^{[1]}Here, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties.

^{[2]}The calculations of bimetallic complexes of the type (X)[(Ind)M2(L)2] (M = Ni, Pd, L = CO, (PEt3) and X = Allyl, Cp and indenyl) have been done using two DFT functionals, namely BP86 and B3LYP*.

^{[3]}

## Corrected Dft Functional

We have implemented pseudospectral density‐functional theory (DFT) with long‐range corrected DFT functionals (PS‐LRC) in quantum mechanics package Jaguar, and applied it in the calculations of geometry optimizations, dimmer interaction energies, polarizabilities and first‐order hyperpolarizabilities, harmonic vibrational frequencies, S1 and T1 excitation energies, singlet‐triplet gaps, charge transfer numbers, oscillator strengths, reaction barrier heights, electron‐transfer couplings, and charge‐transfer excitation energies.^{[1]}These accurate results stand as a reference for benchmarking selected hybrid and double-hybrid, dispersion-corrected DFT functionals.

^{[2]}A match between the calculated structure and solid-state NMR was found by testing multiple semi-local and dispersion-corrected DFT functionals and applying them to optimize atom positions, starting from X-ray diffraction (XRD)-determined atomic coordinates.

^{[3]}

## 10 Dft Functional

Initially, 10 DFT functionals (B3LYP, B3PW91, BPV86, CAM-B3LYP, HCTH, HSEH1PBE, mPW1PW91, PBEPBE, TPSSTPSS, and ωB97XD) combined with the gage-including atomic orbital (GIAO) method and basic set 6–31G(d,p) were tested on 3,3′-(6,6′-dihydroxy-5,5′-dimethoxy-[1,1′-biphenyl]-3,3′-diyl)dipropionic acid (1), efficiently synthesized from ferulic acid.^{[1]}In order to make a direct comparison of the accuracy of our ph-AFQMC calculations with previously published results from 10 DFT functionals, CCSD(T), and icMR-CCSD(T), we establish an objective selection protocol which utilizes the most recent experimental results except for a few cases with well-specified discrepancies.

^{[2]}

## Analyzed Dft Functional

On the other hand, an accurate description of the nonlinear optical response of the studied HB systems remains a great challenge for most of the analyzed DFT functionals, both in vacuum and in the presence of an analytical confining potential.^{[1]}The energy difference between the different configurations are consistently smaller than the energy of thermal fluctuations for all the analyzed DFT functionals LDA, GGA, and hybrid functionals, which implies that, in principle, it is possible to find these different configurations in different regions of the sample as minority phases or local defects.

^{[2]}

## Standard Dft Functional

For obtaining correct ground state structure, two different dispersion corrected methods (Grimme (G06) and Tkatchenko-Scheffler (TS)) along with standard DFT functional have been used.^{[1]}We intentionally used a standard DFT functional with a moderate double-zeta basis set (B3LYP/6-31G*) to be able to use this method for fast screening.

^{[2]}

## Popular Dft Functional

A number of fundamental relationships were recast into absolute deviations from zero, which have been used to assess the performance of some popular DFT functionals.^{[1]}Three WVI crystal structures with multifarious metal-ligand bond types are used to theoretically predict homolytic metal-element bond enthalpies with 11 popular DFT functionals, MP2 wave function methods, and four common valence basis set/pseudopotentials in order to evaluate the accuracy and precision of the resultant bond enthalpy data.

^{[2]}

## Approximate Dft Functional

Self-interaction error within approximate DFT functionals renders severe delocalization of electron and spin densities arising from 3d orbitals.^{[1]}In 2005, Zhao, Schultz and Truhlar paved the way to the development of approximate DFT functionals that can offer universally accurate treatment of different chemical systems and properties.

^{[2]}

## Performing Dft Functional

When tested on the CHESHIRE dataset, the proposed model predicts observed 13C chemical shifts with comparable accuracy to the best-performing DFT functionals (1.^{[1]}When tested on the CHESHIRE dataset, the 13C chemical shifts are predicted with comparable accuracy to the best-performing DFT functionals (1.

^{[2]}

## Common Dft Functional

Thus, the performance of MobCal-MPI was validated across 25 different model chemistries, which encompass Hartree-Fock and three common DFT functionals (B3LYP-D3, ωB97X-D, and M06-2X-D3) using six different basis sets (6-31 G, 6-31 G(d,p), 6-31++G(d,p), def2-SVP, def2-TZVP, and def2-TZVPP), as well as PM7.^{[1]}Time-Dependent Density Functional Theory calculations with the most common DFT functionals as well as the consideration of the Tamm-Dancoff approximation (TDA) consistently predict a much larger ΔEST owing to the absence of an explicit account of double (or higher order) excitations.

^{[2]}

## Eight Dft Functional

Five charge descriptors, three charge models, three solvent models, gas-phase calculations, several DFT methods (a combination of eight DFT functionals and fifteen basis sets), and four different semiempirical approaches were tested.^{[1]}Five charge descriptors, three charge models, three solvent models, gas phase calculations and several DFT methods (combination of eight DFT functionals and fifteen basis sets) were tested.

^{[2]}

## dft functional choice

We use those benchmarks to evaluate optimal DFT functional choice for predicting spin state ordering in small octahedral complexes as well as models of pyridinic and pyrrolic nitrogen environments expected in larger SACs.^{[1]}Proper DFT functional choice is paramount in predicting electronic transitions and simulating the full spectrum reliably.

^{[2]}

## dft functional strongly

Importantly, the interplay between spin-state dependent reaction energetics and exchange effects on spin-state ordering means that the choice of DFT functional strongly influences whether the minimum energy pathway is spin-conserved.^{[1]}Importantly, the interplay between spin-state dependent reaction energetics and exchange effects on spin-state ordering means that the choice of DFT functional strongly influences whether the minimum energy pathway is spin-conserved.

^{[2]}