Ab initio calculations of tautomer equilibrium and protonation enthalpy of 4- and 5-methylimidazole in the gas phase: Basis set and correlation effects
✍ Scribed by G.-S. Li; M.F. Ruiz-López; M.-S. Zhang; B. Maigret
- Book ID
- 114142582
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 679 KB
- Volume
- 422
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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
Tatewaki and Huzinaga's [J. Comput. Chem. 1, 205 (198011 basis sets, constructed to minimize superposition error, were used to calculate infrared (IR) frequencies and intensities. They were found inferior to Pople bases such as 3-21G and 6-31G\*. The question of whether a theoretical vibrational spe
## Abstract Basis‐set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,