Sub 20 cm<sup>−1</sup> computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry-Reference-Cited by-同舟云学术

Sub 20 cm⁻¹ computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry

Author:

Thorpe James H.¹^ORCID,Feller David²³^ORCID,Bross David H.⁴^ORCID,Ruscic Branko⁴^ORCID,Stanton John F.¹^ORCID

Affiliation:

1. The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida, 32611, USA

2. Washington State University, Pullman, Washington 99164-4630, USA

3. University of Alabama, Tuscaloosa, Alabama 35487-0336, USA

4. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA

Abstract

Benchmarking state-of-the-art computations of D0(CH) with Active Thermochemical Tables reveals a systematic error in prior high-level computations.

Funder

U.S. Department of Energy

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference135 articles.

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