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#IRC 167 FULL#
Based on these tests, we recommend (1) the M06-2X, BMK, and M05-2X functionals for main-group thermochemistry and kinetics, (2) M06-2X and M06 for systems where main-group thermochemistry, kinetics, and noncovalent interactions are all important, (3) M06-L and M06 for transition metal thermochemistry, (4) M06 for problems involving multireference rearrangements or reactions where both organic and transition-metal bonds are formed or broken, (5) M06-2X, M05-2X, M06-HF, M06, and M06-L for the study of noncovalent interactions, (6) M06-HF when the use of full Hartree−Fock exchange is important, for example, to avoid the error of self-interaction at long-range, (7) M06-L when a local functional is required, because a local functional has much lower cost for large systems.
The tests include barrier heights, conformational energy, and the trend in bond dissociation energies of Grubbsʼ ruthenium catalysts for olefin metathesis. In this Account, we compared the performance of the M06-class functionals and one M05-class functional (M05-2X) to that of some popular functionals for diverse databases and their performance on several difficult cases. We have developed four new functionals that overcome the above-mentioned difficulties: (a) M06, a hybrid meta functional, is a functional with good accuracy “across-the-board” for transition metals, main group thermochemistry, medium-range correlation energy, and barrier heights (b) M06-2X, another hybrid meta functional, is not good for transition metals but has excellent performance for main group chemistry, predicts accurate valence and Rydberg electronic excitation energies, and is an excellent functional for aromatic−aromatic stacking interactions (c) M06-L is not as accurate as M06 for barrier heights but is the most accurate functional for transition metals and is the only local functional (no Hartree−Fock exchange) with better across-the-board average performance than B3LYP this is very important because only local functionals are affordable for many demanding applications on very large systems (d) M06-HF has good performance for valence, Rydberg, and charge transfer excited states with minimal sacrifice of ground-state accuracy. Our M06-class functionals depend on spin-up and spin-down electron densities (i.e., spin densities), spin density gradients, spin kinetic energy densities, and, for nonlocal (also called hybrid) functionals, Hartree−Fock exchange. We used these data to design new density functionals, called M06-class (and, earlier, M05-class) functionals, for which we enforced some fundamental exact constraints such as the uniform-electron-gas limit and the absence of self-correlation energy. We have developed a variety of databases for testing and designing new density functionals. Get started today and see how we can serve as your strategic sourcing partner.Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals (ii) it systematically underestimates reaction barrier heights (iii) it is inaccurate for interactions dominated by medium-range correlation energy, such as van der Waals attraction, aromatic−aromatic stacking, and alkane isomerization energies. Once received and reviewed, a member of our staff will reach out to you in 15 minutes or less to provide a personalized quote that specifically caters to your individual needs. If there are particular items that you would like to purchase, we invite you to begin the purchasing process today by filling out and submitting an Instant RFQ form.
#IRC 167 ISO#
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