Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)-Reference-Cited by-同舟云学术

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Published:2021-07-14 Issue:8 Volume:17 Page:4872-4890
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bakowies Dirk¹^ORCID,von Lilienfeld O. Anatole²³

Affiliation:

1. Institute of Physical Chemistry, Department of Chemistry, University of Basel, Klingelbergstr. 80, CH 4056 Basel, Switzerland

2. Faculty of Physics, University of Vienna, Kolingasse 14-16, A 1090 Vienna, Austria

3. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstr. 80, CH 4056 Basel, Switzerland

Funder

Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00474

Reference152 articles.

1. Gaussian‐1 theory: A general procedure for prediction of molecular energies

2. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

3. Gaussian-3 (G3) theory for molecules containing first and second-row atoms

4. Gaussian-4 theory

5. A complete basis set model chemistry. V. Extensions to six or more heavy atoms

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