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Stereochemical Types and Valency Groups

Book ID: 109534343
Publisher: Nature Publishing Group
Year: 1940
Tongue: English
Weight: 106 KB
Volume: 146
Category: Article
ISSN: 0028-0836
DOI: 10.1038/146070a0

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## Abstract We address the issue first raised by Maseras and Morokuma with regard to the questionable treatment of empty p‐orbitals in the algorithm for natural atomic/bond orbitals (NAOs, NBOs) and associated natural population analysis. We quantify this issue in terms of the numerical error (root