On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds

Atoms in molecules, noncovalent index, and natural bond orbital methods are commonly invoked to identify the presence of various noncovalent bonds and to measure their strength. However, there are numerous instances in the literature where these methods provide contradictory or apparently erroneous...

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Veröffentlicht in:	Journal of computational chemistry 2022-10, Vol.43 (26), p.1814-1824
1. Verfasser:	Scheiner, Steve
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions antielectrostatic Bonding strength Chemical bonds halogen bond H··H interaction H‐bond Reliability analysis tetrel bond
Online-Zugang:	Volltext
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