Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets-Reference-Cited by-同舟云学术

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Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

Published:2017 Issue:15 Volume:19 Page:9798-9805
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Margraf Johannes T.¹²³⁴^ORCID,Ranasinghe Duminda S.¹²³⁴,Bartlett Rodney J.¹²³⁴

Affiliation:

1. Quantum Theory Project

2. University of Florida

3. Gainesville

4. USA

Abstract

We describe the automatic generation of reaction energy benchmark sets from arbitrary atomization energy reference data.

Funder

Air Force Office of Scientific Research

Alexander von Humboldt-Stiftung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00757D

Reference71 articles.

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

2. NIST‐JANAF Thermochemical Tables for Oxygen Fluorides

3. JANAF Thermochemical Tables, 1982 Supplement

4. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

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