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.

Original languageEnglish (US)
Pages (from-to)335-344
Number of pages10
JournalTheoretical Chemistry Accounts
Volume111
Issue number2-6
StatePublished - Mar 1 2004

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