Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules-Reference-Cited by-同舟云学术

Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules

Published:2020 Issue:72 Volume:10 Page:44121-44148
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Manz Thomas A.¹²³⁴^ORCID

Affiliation:

1. Chemical & Materials Engineering

2. New Mexico State University

3. Las Cruces

4. USA

Abstract

Standardized statistical analysis of many methods to assign net atomic charges revealed relative charge transfer magnitudes and confluent correlations.

Funder

Division of Materials Research

Division of Advanced Cyberinfrastructure

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/RA/D0RA06392D

Reference108 articles.

1. The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees

2. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

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5. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

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