Abstract
The importance of databases of reliable and accurate data in chemistry has substantially increased in the past two decades. Their main usage is to parametrize electronic structure theory methods, and to assess their capabilities and accuracy for a broad set of chemical problems. The collection we present here-ACCDB-includes data from 16 different research groups, for a total of 44,931 unique reference data points, all at a level of theory significantly higher than density functional theory, and covering most of the periodic table. It is composed of five databases taken from literature (GMTKN, MGCDB84, Minnesota2015, DP284, and W4-17), two newly developed reaction energy databases (W4-17-RE and MN-RE), and a new collection of databases containing transition metals. A set of expandable software tools for its manipulation is also presented here for the first time, as well as a case study where ACCDB is used for benchmarking commercial CPUs for chemistry calculations. © 2018 Wiley Periodicals, Inc.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
