Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 11, Pages 4102-4111Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300455e
Keywords
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Funding
- National Science Foundation [CHE-0809762]
- NSF [CHE-0741936]
- United States Department of Energy
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0809762] Funding Source: National Science Foundation
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The performance of 13 density functionals, including hybrid-GGA, hybrid-meta-GGA, and double-hybrid functionals, in combination with the correlation consistent basis sets, has been evaluated for the prediction of gas phase enthalpies of formation for a large set of 3d transition-metal-containing molecules with versatile bonding features. Of the methods studied, the hybrid B97-1 functional and the double hybrid functional mPW2-PLYP exhibit the best overall performance with mean absolute deviations (MAD) from experimental data of 7.2 and 7.3 kcal mol(-1), respectively. For single reference molecules, where dynamic correlation predominates, the results of the hybrid functionals B97-1, B98, and omega B97X and the double hybrid functionals B2-PLYP, B2GP-PLYP, and mPW2-PLYP yield the smallest deviations from the experimental enthalpies of formation. For the prediction of thermodynamic properties of coordination complexes including metal carbonyls, B97-1 and mPW2-PLYP are the most promising functionals of those investigated When the size of the molecule is considered, B97-1 and B98 outperform mPW2-PLYP for diatomics and triatomics, while mPW2-PLYP yields the lowest MAD for larger molecules.
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