Accuracy of enthalpies of formation of hydrocarbons using the SVECV-f12 protocol and comparison to other composite methods

Author:

Vega-Teijido Mauricio,Segovia Marc E.,Kieninger Martina,Ventura Oscar N.ORCID

Funder

Barcelona Supercomputing Center

Agencia Nacional de Investigación e Innovación

Comisión Sectorial de Investigación Científica

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Materials Science,Atomic and Molecular Physics, and Optics

Reference71 articles.

1. G. A. Olah, A. Molnar, G. K. S. Prakash, Hydrocarbon Chemistry, Vol. 1 & 2,3rd Ed., Wiley 2017.

2. Classics in Hydrocarbon Chemistry: Syntheses, Concepts, Perspectives;Hopf,2000

3. Predicting the heats of formation of model hydrocarbons up to benzene;Feller;Chem. A Eur. J.,2000

4. Assessment of Gaussian-3 and density functional theories for enthalpies of formation of C1–C16 alkanes;Redfern;Chem. A Eur. J.,2000

5. Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics);Notario;J. Org. Chem.,2000

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