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Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments

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Abstract.

Beginning with the MIDI! basis set (also called MIDIX), we introduce the MIDIX+, MIDIY, and MIDIY+ basis sets. Using correlated ab initio and hybrid density functional theory, we compare their performance to that of several existing basis sets for electronic structure calculations. The new basis sets are tested with databases of 358 energies of reactions, 44 barrier heights, 31 electron affinities, 18 geometries, and 29 dipole moments. The MIDI!, MIDIX+, MIDIY, and MIDIY+ basis sets are shown to be cost-efficient methods for calculating relative energies, geometries, and dipole moments. The MIDIX+ basis is shown to be particularly efficient for calculating electron affinities of large molecules.

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Acknowledgments.

The authors are grateful to Paul Winget, Jason Thompson, and Chris Cramer for many valuable interactions. This work was supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences.

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Correspondence to Donald G. Truhlar.

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Contribution to the Jacopo Tomasi Honorary Issue

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Lynch, B., Truhlar, D. Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments. Theor Chem Acc 111, 335–344 (2004). https://doi.org/10.1007/s00214-003-0518-3

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  • DOI: https://doi.org/10.1007/s00214-003-0518-3

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