Title | Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules |
Publication Type | Journal Article |
Year of Publication | 1999 |
Authors | Cavigliasso, G, Chong, DP |
Journal | Canadian Journal of Chemistry-Revue Canadienne De Chimie |
Volume | 77 |
Pagination | 24-27 |
Date Published | Jan |
Type of Article | Article |
ISBN Number | 0008-4042 |
Keywords | APPROXIMATION, 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. |
URL | <Go to ISI>://000079646300004 |
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