Relevant bibliographies by topics / M06-2X functional

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Academic literature on the topic 'M06-2X functional'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "M06-2X functional"

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ZHANG, YU, NING MA, and WEIZHOU WANG. "ASSESSMENT OF THE PERFORMANCE OF THE M05-CLASS AND M06-CLASS FUNCTIONALS FOR THE STRUCTURE AND GEOMETRY OF THE HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES." Journal of Theoretical and Computational Chemistry 11, no. 06 (2012): 1165–73. http://dx.doi.org/10.1142/s0219633612500770.

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The M05-class (M05 and M05-2X) and M06-class (M06, M06-2X, M06-HF, and M06-L) functionals, developed by Zhao and Truhlar, have shown better performance than popular older DFT functionals in obtaining accurate binding energies of noncovalent complexes. However, the reliability of these functionals for the structure and geometry of noncovalent systems was seldom assessed. Here, using the MP2/aug-cc-pVTZ values as a benchmark, we assessed the performance of the M05-class and M06-class functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes. The results clear
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Huang, Fang, Jinliang Jiang, Mingwei Wen, and Zhi-Xiang Wang. "Assessing the performance of commonly used DFT functionals in studying the chemistry of frustrated Lewis pairs." Journal of Theoretical and Computational Chemistry 13, no. 01 (2014): 1350074. http://dx.doi.org/10.1142/s0219633613500740.

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The benchmark study has assessed the performance of 18 density functional theory (DFT) functionals, including GGAs, hybrid-GGAs, meta-GGAs, and hybrid meta-GGAs, in predicting bonding strength, barrier height and structure for systems involving Lewis acids and bases. Three databases were built for the study, including 15 bonding enthalpies of dative bonds (DBH15), 10 reaction barriers (BH10) and 10 X-ray structures (XCS10). Wavefunction-based ab initio calculations were also carried out for comparisons. The benchmark data were computed at the CCSD(T)/BSI//MP2/BSI(BSI=aug-cc-pVTZ) level. The 6-
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LIAO, MENG-SHENG, JOHN D. WATTS, and MING-JU HUANG. "ASSESSMENT OF SOME RECENTLY DEVELOPED DENSITY FUNCTIONALS FOR CALCULATIONS ON IRON PORPHYRINS." Journal of Theoretical and Computational Chemistry 07, no. 04 (2008): 615–28. http://dx.doi.org/10.1142/s0219633608004003.

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The behaviors of several recently developed density functionals (M05, M05-2x, M06, M06-2x, M06-L, KT1, KT2) in describing the spin-state energetics of iron porphyrins [ FeP , FeP ( Cl ), FeP ( THF )2, FeTpivPP ] have been investigated, where KT1 and KT2 are pure GGA (generalized gradient approximation) functionals; M06-L is a meta-GGA functional that contains the kinetic-energy density τ[=∑(∇ϕi)2]; M05, M05-2x, M06, and M06-2x are hybrid meta-GGA functionals that include both the kinetic-energy density and Hartree–Fock exchange. The results reveal that KT1 and KT2 are biased toward lower-spin
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Wang, Ying, Pragya Verma, Xinsheng Jin, Donald G. Truhlar, and Xiao He. "Revised M06 density functional for main-group and transition-metal chemistry." Proceedings of the National Academy of Sciences 115, no. 41 (2018): 10257–62. http://dx.doi.org/10.1073/pnas.1810421115.

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We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree–Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accuracy for both main-group and transition-metal chemistry. The revM06 functional improves on the M06-2X functional for main-group and transition-metal bond energies, atomic excitation energies, isomerization energies of large molecules, molecular structures, and both weakly and strongly correlated ato
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Cervantes-Navarro, Francisco, and Daniel Glossman-Mitnik. "The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents." Journal of Chemistry 2013 (2013): 1–4. http://dx.doi.org/10.1155/2013/153126.

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The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.
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Van Bay, Mai, Nguyen Khoa Hien, Phan Thi Diem Tran, et al. "TD‐DFT benchmark for UV‐Vis spectra of coumarin derivatives." Vietnam Journal of Chemistry 59, no. 2 (2021): 203–10. http://dx.doi.org/10.1002/vjch.202000200.

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AbstractThe predictive performances for maximum absorption wavelength of the PBE, BP86, PBE0, B3LYP, M06, M06‐2X, CAM‐B3LYP, LC‐wPBE, APDF, wB97XD, and PW6B9D3 functionals have been benchmarked through comparison of maximum absorption wavelength values between calculation and experiment of 21 coumarin derivatives. For the results obtained from direct calculation by these functionals, the predictive performance decreases gradually in the following order: B3LYP > APDF > M06 > PW6B9D3 > PBE0 > BP86 > PBE > M06‐2X > CAM‐B3LYP > wB97XD > LC‐wPBE. B3LYP functional gives
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Ali, Amir Khairbek, and Abed Al-Hakim Badawi Mohammad. "Multilevel Quantum Chemical Calculation of Hydrogenation Enthalpies of Some Unsaturated Organic Compounds in the Gas Phase." Chemistry Research Journal 5, no. 1 (2020): 183–89. https://doi.org/10.5281/zenodo.12195066.

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<strong>Abstract</strong> The standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by the&nbsp; M06-2X theory of level with the 6-31g(d) and cc-pVXZ, where X =D, T, Q, as well as by complete basis set limit extrapolation using two different formulas. Geometries of compounds were optimized at the M06-2X/6-31g(d) level. This M06-2X geometries were used in the M06-2X and extrapolation calculations with cc-pVXZ basis sets. Comparison of calculation and experimental results shows that the median absolute deviations (MAD) between the calculate
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Караулова, Дарья Александровна, Владимир Георгиевич Алексеев, and Мариана Александровна Феофанова. "DFT CALCULATION OF THE STRUCTURE OF COPPER COMPLEXES." Вестник Тверского государственного университета. Серия: Химия, no. 2(48) (July 7, 2022): 79–85. http://dx.doi.org/10.26456/vtchem2022.2.9.

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DFT расчёт структуры комплексов меди (II) c лигандами различной химической природы (ацетат-анион, хлорид-анион, N,N- диэтилэтилендиамин) проведён с использованием базисов LACV3P**++, LACVP**++, def2-SVPD и гибридных функционалов B3LYP-D3, M05-2XD3, M06-D3, M06-2X-D3, M08-HX, PW6B95-D3. Лучшее соответствие результатов расчёта экспериментальным данным обеспечивает использование функционала PW6B95-D3. DFT calculation of the structure of copper (II) complexes with ligands of various chemical nature (acetate anion, chloride anion, N,Ndiethylethylenediamine) was carried out using the LACV3P**++, LAC
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Kaur, Amritpal, and Alireza Ariafard. "Mechanistic investigation into phenol oxidation by IBX elucidated by DFT calculations." Organic & Biomolecular Chemistry 18, no. 6 (2020): 1117–29. http://dx.doi.org/10.1039/c9ob02650a.

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Density functional theory (DFT) at the SMD/M06-2X/def2-TZVP//SMD/M06-2X/LANL2DZ(d),6-31G(d) level was used to explore the regioselective double oxidation of phenols by a hypervalent iodine(v) reagent (IBX) to give o-quinones.
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Huh, Do Sung, and Sang Joon Choe. "Comparative DFT study for molecular geometries and spectra of methyl pheophorbides-a: test of M06-2X and two other functionals." Journal of Porphyrins and Phthalocyanines 14, no. 07 (2010): 592–604. http://dx.doi.org/10.1142/s1088424610002410.

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The recent interest in the application of density functional theory (DFT) has prompted us to test several functions in molecular geometries of methyl pheophorbides-a (MPa), an important starting material in photodynamic therapy (PDT). In this study, we report on tests for three popular DFT methods: M06-2X, B3LYP, and LSDA. Based on the standard deviation and the mean value, and by using the difference between optimized calculated value and experimental value in geometries, we drew the following conclusions: M06-2X/6-311+G(d,p) attained the smallest standard deviation of difference among the te
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Book chapters on the topic "M06-2X functional"

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Srivastava, Ambrish Kumar, and Ruby Srivastava. "Molecular Clusters and Hydrogen Storage by Clusters of Alkaline Earth Metal Oxides." In DFT-Based Studies On Atomic Clusters. BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815274042124010008.

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This chapter is exclusively devoted to molecular clusters. Molecular clusters refer to finite aggregates of molecules or compounds. In such clusters, molecules are usually bound by hydrogen bonding, van der Waals, or similar weak interactions. We have shown some examples of molecular clusters, such as the clusters of H2O and LiF molecules. Alkaline-earth metal oxide clusters such as (BeO)N , (MgO)N , and (CaO)N have specifically been discussed, and their hydrogen storage behavior have been explored using various DFT methods such as B3LYP, PBE-D3, M06-2X, etc. B3LYP is a hybrid functional. PBE-
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Díaz, Mario G., Esteban G. Vega-Hissi, Matias F. Andrada, and Juan C. Garro Martinez. "Computer-assisted Study of Garlic Organosulfur as Antioxidant Agents." In Advanced Pharmacy. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815049428123010006.

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Although many sulfur-containing garlic compounds exhibit antioxidant activity, little is known about the molecular mechanisms through which these compounds react with reactive oxygen species. For this reason, in this chapter, we present a summary of various papers in which, the scavenging of hydrogen peroxide and hydroxyl radical by garlic compounds allyl methyl disulfide, allyl methyl sulfide, and diallyl sulfide is analyzed from a theoretical-quantum outlook. Different computational methods and methodologies were analyzed. The DFT functional B3LYP, CAM-B3LYP, BKM, M05-2X, and M06-2X and even
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Conference papers on the topic "M06-2X functional"

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Andrade, Maria Andreizi Monteiro de, Iran da Luz Sousa, and Régis Casimiro Leal. "Heats of Formation for Iodine Compounds: A DFT Study." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020181.

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The heat formation of 33 molecules for the iodine compounds were performed using the functional density theory (DFT) (B3LYP, M06-2X and WB97XD), and the basis sets (6-311G (d, p) and cc-pVQZ + d). The best agreement with experimental data was achieved by using B3LYP/cc-pVQZ+d, WB97XD/6-311G (d,p) and MP2/6-311G (d,p).
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Aguiar, Antônio S. N., Jaqueline E. Queiroz, Pollyana P. Firmino, et al. "Experimental and theoretical study of the chalcone molecule (E)-3-(2,6-difluorophenyl)-1-(furan-2-yl)-prop-2-en-1-one." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202033.

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In this work, we synthesized chalcone (E)-3-(2,6-difluorophenyl)-1-(furan-2-yl)-prop-2-en-1-one (DTP) via Claisen-Schmidt condensation. The supramolecular arrangement of the obtained compound was characterized by X-ray diffraction and Hirshfeld surface, and its crystalline structure was determined. The DTP molecule was studied using the Density Functional Theory, at the theoretical level M06-2X/6-311G ++G, in order to obtain information about its structural and electronic properties. A map of molecular electrostatic potential was obtained to predict the types of interactions and their acid-bas
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Dutra, Felipe Ribeiro, and Rogério Custodio. "Development of a Direct Method to Calculate pKa Using Electronic Structure Methods." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202016.

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A new methodology for calculating pKa was developed, based on a direct method in aqueous solution. From a selective adjustment of the free energy of the solvated proton, using molecules with a well-defined experimental property as reference, an appropriate value for can be determined using explicit or not explicit water molecules and an implicit SMD model. The selected reference set plays an important role in the prediction and the selection of chemically diverse molecules contributes to a better estimate of the pKa value. Considering the SMD solvation model, different levels of calculations w
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Cangussu, Arthur Henrique Magela, and Leonardo Baptista. "Estudo teórico da nitração de anéis aromáticos em fase gasosa." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2002. http://dx.doi.org/10.21826/viiiseedmol202013.

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Nitro-aromatics compounds are more toxic and cancerous than their aromatics parents. Unfortunately, these compounds were identified in Diesel engines emissions and in particulate matter collected in urban areas. By these reasons, the present project aims to investigate the gas phase mechanism of the aromatic nitration following two proposals found in the literature. The proposed mechanisms have been studied by methods based on density functional theory: M06-2X, B3LYP and B2PLYP. Further, the electronic energy of all molecules that take part in the mechanism has been corrected by CCSD(T) method
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G, Sivaranjani, Shilpa D, and Sadasivam K. "Evaluating the Reactive Sites, Topological Analysis of the Flavone and Isoflavone Compound – A DFT Study." In The Second National Conference on Emerging Materials for Sustainable Future. Asian Research Association, 2024. http://dx.doi.org/10.54392/ara24119.

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The rapid increase of free radicals (solitary pairs of the electron) population in the human system leads to the production of oxidative stress OS, it is the foremost initiator in simulating the infinite number of diseases in the human system, such as Parkinson’s disease, Alzheimer’s disease AD, amyotrophic lateral sclerosis ALS, multiple sclerosis, depression and memory loss as well as it disturbs the cellular arrangements like lipids, proteins, lipoproteins and deoxyribonucleic acid DNA. The generation of free radical population is terminated by donating an electron to it, these electrons ar
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Peixoto, Bárbara Pereira, José Walkimar de M. Carneiro, and Rodolfo Goetze Fiorot. "Substituição nucleofílica alifática: qual o mecanismo preferencial? Estudo computacional dos efeitos da estrutura do substrato e solvente." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020122.

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Nucleophilic aliphatic substitution reactions constitute important steps in the synthesis of substances with biological activity and industrial appeal, beyond to participating in steps in biosynthetic routes of natural products. Unimolecular (SN1) and bimolecular (SN2) pathways can be understood as limiting cases of a mechanistic continuum. In between them, borderline mechanisms are proposed. The preference for one path over another depends on several factors, such as the structure of the substrate, the nucleophile and the solvent used. This plurality is still a topic of discussion and needs f
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D, Shilpa, Sivaranjani G, and Sadasivam K. "A DFT study of antioxidant potential of a flavanone and isoflavanone by multiple free radical (H+/e-) mechanisms." In The Second National Conference on Emerging Materials for Sustainable Future. Asian Research Association, 2024. http://dx.doi.org/10.54392/ara24118.

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Reactive oxygen species (ROS), reactive nitrogen species (RNS), and reactive sulfur species (RSS) are continuously obtained as a byproduct of various aerobic processes. Lower or moderate presence of these species has various health benefits. But, if the accumulation of these ROS, RNS and RSS are uncontrollable, they lead to major health defects like oxidative stress which plays a key role in various non-communicable diseases. To balance these reactions, non-enzymatic antioxidants such as secondary metabolites are promising choices because of their complex heterogeneous structures and charge-wi
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Milosavljević, Marija, Aleksandra Rakić, and Dušan Dimić. "Structural, spectroscopic, and molecular docking analysis of isoproterenol." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.383m.

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Isoproterenol (ISO) is a non-selective β adrenoceptor agonist structurally similar to epinephrine and norepinephrine. In this contribution, the structure of ISO was optimized by several common functionals (B3LYP, CAM-B3LYP, B3PW91, M06-2X, and M05-2X) in conjunction with 6-311++G(d,p) level of theory. The appropriate level of theory (M05-2X/6-311++G(d,p)) was determined by a comparison between experimental bond lengths and angles. The experimental and theoretical IR spectra were obtained, and a high resemblance between them was observed, with the positions of the most intense bands being well
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Pereira, Leandro da Silva, and Leonardo Baptista. "Estudo cinético da abstração do hidrogênio do acetato de metila." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202040.

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Biodiesel is a fuel formed by methyl esters with large carbon chains. The investigation of the hydrogen abstraction reactions of small methyl esters can be helpful to the improvement and development of kinetics models of biodiesel combustion. For this reason, the present study aims to study the thermochemistry and kinetics of hydrogen abstraction of methyl ethanoate using DFT methods and transition state theory. The abstraction reactions by O2, O, HO2, and H were studied with the B3LYP-D3 and M06-2X functionals with cc-pVDZ, ccpVTZ, aug-cc-pVDZ, and aug-cc-pVTZ basis set. At 298 K, the rate co
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Reports on the topic "M06-2X functional"

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Ruangpornvisuti, Vithaya. Surfaces properties of Zirconia and its adsorption of gases : Research report. Chulalongkorn University, 2015. https://doi.org/10.58837/chula.res.2015.36.

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The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ &gt; CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. The geometry optimizations of zirconia nanoparticle (ZrO₂–
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