Accurate quantum chemical energies for 133 000 organic molecules-Reference-Cited by-同舟云学术

Accurate quantum chemical energies for 133 000 organic molecules

Published:2019 Issue:31 Volume:10 Page:7449-7455
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Narayanan Badri¹²³⁴⁵^ORCID,Redfern Paul C.⁵⁶⁷⁴,Assary Rajeev S.⁵⁶⁷⁴,Curtiss Larry A.⁵⁶⁷⁴

Affiliation:

1. Department of Mechanical Engineering

2. University of Louisville

3. Louisville

4. USA

5. Materials Science Division

6. Argonne National Laboratory

7. Argonne

Abstract

The energies of the 133 000 molecules in the GDB-9 database have been calculated at the G4MP2 level of theory and then were used to calculate their enthalpies of formation.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC02834J

Reference38 articles.

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

4. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

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