ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
2 files

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

preprint
submitted on 12.11.2020, 00:19 and posted on 16.11.2020, 04:55 by Pierpaolo Morgante, Roberto Peverati

In this Letter, we introduce a new database called carbon long bond 18 (CLB18), composed of 18 structures with one long C–C bond. We use this new database to evaluate the performance of several low-cost methods commonly used for geometry optimization of medium and large molecules. We found that the long bonds in CLB18 are electronically different from those found in barrier heights databases. We also report the unexpected correlation between the results of CLB18 and those of the energetics of spin states in transition-metal complexes. Given this unique property, CLB18 can be a useful tool for assessing existing electronic structure calculation methods and developing new ones.

History

Email Address of Submitting Author

pierpaolo.morgante@gmail.com

Institution

Florida Institute of Technology

Country

USA

ORCID For Submitting Author

0000-0002-7522-2535

Declaration of Conflict of Interest

The Authors declare no conflict of interest.

Exports