Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?

The quality of theoretical NMR shieldings calculated at the quantum-chemical level depends on various theoretical aspects, of which the basis set type and size are among the most important factors. Nevertheless, not much information is available on the basis set effect on theoretical shieldings of t...

תיאור מלא

מידע ביבליוגרפי

Principais autores:	Kacper Rzepiela, Jakub Kaminský, Aneta Buczek, Małgorzata A. Broda, Teobald Kupka
פורמט:	Artigo
שפה:	Inglês
יצא לאור:	MDPI AG 2022-11-01
סדרה:	Molecules
נושאים:	NMR shieldings basis set dependence third-row elements
גישה מקוונת:	https://www.mdpi.com/1420-3049/27/23/8230
תגים:	הוספת תג אין תגיות, היה/י הראשונ/ה לתייג את הרשומה!