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Estimation of a priori errors in ab initio calculations of thermochemical values for the example of the dissociation energies of the ZnO and ZnS molecules

✍ Scribed by A. V. Gusarov; V. S. Iorish


Book ID
110183485
Publisher
International Academic Publishing Co (Nauka/Interperiodica)
Year
2006
Tongue
English
Weight
117 KB
Volume
80
Category
Article
ISSN
0036-0244

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Combined bond polarization function basi
✍ J. M. L. Martin; J. P. FranΓ§ois; R. Gijbels πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 992 KB

An alternative route toward developing basis sets for post-Hartree-Fock calculations, the hybrid bond polarization function method, is investigated. Two new basis sets, denoted 6-31G(d,p)+B and 6-31 + G(d,p)+B, are defined for the first-row hydrides. The dissociation energies of the first-row hydrid