ACCDB: A collection of chemistry databases for broad computational purposes.
作者： Pierpaolo Morgante , Roberto Peverati
DOI: 10.1002/JCC.25761
关键词:
摘要: The importance of databases reliable and accurate data in chemistry has substantially increased the past two decades. Their main usage is to parametrize electronic structure theory methods, assess their capabilities accuracy for a broad set chemical problems. collection we present here-ACCDB-includes from 16 different research groups, total 44,931 unique reference points, all at level significantly higher than density functional theory, covering most periodic table. It composed five taken literature (GMTKN, MGCDB84, Minnesota2015, DP284, W4-17), newly developed reaction energy (W4-17-RE MN-RE), new containing transition metals. A expandable software tools its manipulation also presented here first time, as well case study where ACCDB used benchmarking commercial CPUs calculations. © 2018 Wiley Periodicals, Inc.
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