Paper Info
Title
ACCDB: A collection of chemistry databases for broad computational purposes.
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. (c) 2018 Wiley Periodicals, Inc.
Year
DOI
Venue
2019
10.1002/jcc.25761
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
DocType
Volume
database,benchmarks,DFT,WFT,semi-empirical methods
Journal
40.0
Issue
ISSN
Citations 
6
0192-8651
1
PageRank 
References 
Authors
0.48
0
2
Name
Order
Citations
PageRank
Pierpaolo Morgante110.48
Roberto Peverati210.48