Basis Set and Electron Correlation Effects on ab Initio Calculations of Cation-π/H-Bond Stair Motifs
✍ Scribed by Wintjens, René; Biot, Christophe; Rooman, Marianne; Liévin, Jacky
- Book ID
- 120828017
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 177 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to
The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3