2006
DOI: 10.1021/ct0502763
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Abstract: We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full discussion of the new M05 functional, previously presented in a short communication. The M05 functional was parametrized including both metals and nonmetals, whereas M05-2X is a high-nonlocality functional with double the amount of nonlocal exchange (2X) that is parametrized only for nonmetals. In particular, M05 was parametrized against… Show more

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Cited by 3,354 publications
(2,665 citation statements)
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References 138 publications
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“…The MP2-type term, even if it is normally low-weighted (w PT2 ≤ 0.5), can partly describe these interactions [78] and situates thus double-hybrid functionals in a better position with respect to standard (pure or hybrid) functionals for the treatment of these effects. For instance, application (def2-QZVP basis set) of the hierarchy formed by PBE, PBE0 and PBE0-DH methods to the NCB31 data set of non-covalent interactions [79], comprising a large set (hydrogen bonding dimers, charge transfer, dipole-dipole interactions, or π-π complexes) of weak interactions, provides a global deviation of 1.1, 0.7, and 0.5 kcal/mol, respectively. Furthermore, we also note that the XGY3 model behaves excellently for the calculation of potential energy curves along the dissociation coordinates of weakly bound pairs of molecules like pyridine or benzene dimers [80].…”
Section: Extensions 231 Non-covalent Interactionsmentioning
confidence: 99%
“…The MP2-type term, even if it is normally low-weighted (w PT2 ≤ 0.5), can partly describe these interactions [78] and situates thus double-hybrid functionals in a better position with respect to standard (pure or hybrid) functionals for the treatment of these effects. For instance, application (def2-QZVP basis set) of the hierarchy formed by PBE, PBE0 and PBE0-DH methods to the NCB31 data set of non-covalent interactions [79], comprising a large set (hydrogen bonding dimers, charge transfer, dipole-dipole interactions, or π-π complexes) of weak interactions, provides a global deviation of 1.1, 0.7, and 0.5 kcal/mol, respectively. Furthermore, we also note that the XGY3 model behaves excellently for the calculation of potential energy curves along the dissociation coordinates of weakly bound pairs of molecules like pyridine or benzene dimers [80].…”
Section: Extensions 231 Non-covalent Interactionsmentioning
confidence: 99%
“…Calculations were carried out using the hybrid meta GGA exchange-correlation functional M05-2X with a double fraction of Hartree-Fock exchange developed by Zhao and Truhlar [53]. According to literature data this functional performs very well in DFT studies of the adsorption of hydrocarbons on a large 16T zeolite model cluster [54,55] or modeling of water-zeolite interaction [56].…”
Section: Computationsmentioning
confidence: 99%
“…Quantum chemical calculations were carried out by means of the B3LYP 49,50 and M05-2X [41][42][43][44][45][46][47][48] hybrid functionals. Full geometrical optimizations using the 6-31G(d) basis set were carried out with the Gaussian 03 package.…”
Section: Theoretical Calculationsmentioning
confidence: 99%
“…Thus, a methyl 60 group in the oxazoline ring (ligand 10a') is enough to model the reaction experimentally carried out with 10a and 10b, but a bulkier tert-butyl group is necessary to account for the experimental behavior of 10c and 10d (ligand 10c' bearing a methyl group gives worse results). From the methodological 65 point of view, single-point energy calculations using the M05-2X functional [41][42][43][44][45][46][47][48] carried out on B3LYP 49,50 optimized geometries led to much better relative energies, which is necessary to account for the subtle energy differences involved in enantioselective processes. It has been reported that the hybrid meta functional M05-2X shows a superior 5 performance with respect to classical functional in the field of transition metal thermochemistry, which is of particular interest in our theoretical study.…”
mentioning
confidence: 99%
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