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https://doi.org/10.26434/chemr...
Article . 2021 . Peer-reviewed
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The Journal of Physical Chemistry A
Article . 2022 . Peer-reviewed
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Quantification of geometric errors made simple: application to main-group molecular structures

Authors: Vuckovic, Stefan;

Quantification of geometric errors made simple: application to main-group molecular structures

Abstract

Nearly all electronic structure simulations begin with obtaining approximate geometries, making a systematic quantification of errors in approximate molecular structures of key importance. Recently, the geometric energy offset (GEO) framework based on a single and natural measure for quantifying and analysing these errors has been proposed [J. Phys. Chem. Lett. 2020, 11, 99579964]. An accurate and way less costly approximation to GEO is utilized here to readily quantify errors in main-group structures and analyze them in a chemically intuitive way. The use of semiexperimental geometries as a reference further simplifies the analysis. The analysis reveals new insights into the geometric performance of methods, new rankings, as well as patterns across different classes of methods and basis sets that arise from the analysis.

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    popularity
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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
6
Top 10%
Average
Average
hybrid