Reliability of ab initio (HF, post HF and DFT) methods and basis set dependencies for accurate prediction of equilibrium r e distances of CO bond lengths

Author:

Neugebauer Alexander,Häfelinger Günter

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference40 articles.

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2. K. Kuchitsu, Phys. Chem. Series 1, vol. 2, Chapter 6, International MTP Review of Science, Medical and Technical Publishing Company and University Park Press, Baltimore, 1972, p. 203.

3. Cook Microwave Molecular Spectra;Gordy,1984

4. Molecular Spectra and Molecular Structure. II. Infrared and Raman Spectra of Polyatomic Molecules;Herzberg,1945

5. How accurately can we calculate molecular CH and CC re distances by DFT methods? Dependence on basis sets and functionals, estimations of experimentally inaccessible re distances and distance-dependent scaling factors for approximations of triple-zeta quality

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