𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis

✍ Scribed by Wagner E. Richter; Thiago C. Rozada; Ernani A. Basso; Rodrigo M. Pontes; Gisele F. Gauze

Book ID
104016759
Publisher
Elsevier
Year
2011
Tongue
English
Weight
509 KB
Volume
964
Category
Article
ISSN
2210-271X

No coin nor oath required. For personal study only.

✦ Synopsis

Two-level factorial design has been used to determine the effects of modifications of the level of theory on calculated 1 J CH SSCCs of norbonane derivatives. We analyzed the effect of four factors: the method used in geometry optimization, the functional, the basis set, and the solvent in constant coupling calculations. Our results show that the coupling constant does not require the use of the MP2 method in geometry optimizations. Nevertheless, the interaction effect between the chosen functional and the basis set used in 1 J CH SSCCs calculations is extremely important. The levels of theory selected were B3LYP/augcc-pVDZ, for geometry optimization, and B3LYP/EPR-III, for 1 J CH SSCCs calculations, considering the molecule in gas phase. The chosen levels of theory showed a good agreement with experimental data.

πŸ“œ SIMILAR VOLUMES

Factorial design analysis of the effects
Factorial design analysis of the effects of wave function modifications on calculated HC and CC stretching frequencies in H2CCHX and HCCX
✍ Mozart N. Ramos; Kelson C. Lopes; Victor H. Rusu; Regiane C.M.U. AraΓΊjo πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 231 KB

Two-level factorial designs (FD) have been used to determine the effects of wave function modifications on calculated CH and CC harmonic stretching frequencies of the H 2 C@CHX and HC"CX molecules with X = H, CH 3 , F, Cl and CN. These modifications were treated at two levels, which consists in: (I)