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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules

TitleAccurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules
Publication TypeJournal Article
Year of Publication1999
AuthorsCavigliasso, G, Chong, DP
JournalCanadian Journal of Chemistry-Revue Canadienne De Chimie
Volume77
Pagination24-27
Date PublishedJan
Type of ArticleArticle
ISBN Number0008-4042
KeywordsAPPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS
Abstract

Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.

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