Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share of these quantum‐chemical calculations applies density functional theory (DFT) evaluated in atomic‐orbital bas...

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Bibliographic Details

Published in:	Angewandte Chemie International Edition Vol. 61; no. 42; pp. e202205735 - n/a
Main Authors:	Bursch, Markus, Mewes, Jan‐Michael, Hansen, Andreas, Grimme, Stefan
Format:	Journal Article
Language:	English
Published:	Germany Wiley Subscription Services, Inc 17.10.2022 John Wiley and Sons Inc
Edition:	International ed. in English
Subjects:	Computational Chemistry Computer applications Decision trees Density Functional Calculations Density functional theory Molecular structure Scientific Scientific s Density Functional Calculations Computational Chemistry
ISSN:	1433-7851, 1521-3773, 1521-3773
Online Access:	Get full text
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