✦ LIBER ✦

Calculation of Heavy Nucleus Chemical Shifts: Relativistic all-Electron Methods

✍ Scribed by Jochen Autschbach

Publisher: John Wiley and Sons
Year: 2005
Weight: 8 KB
Volume: 36
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200514291

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electron-Correlated Methods for the Calc

✍ Juergen Gauss; John F. Stanton 📂 Article 📅 2005 🏛 John Wiley and Sons ⚖ 8 KB 👁 2 views

DFT Calculations of 99Ru Chemical Shifts

DFT Calculations of 99Ru Chemical Shifts with All-Electron and Effective Core Potential Basis Sets

✍ Alessandro Bagno; Marcella Bonchio 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB 👁 1 views

The nuclear shielding of 99 Ru in several complexes has been investigated computationally by DFT methods with effective core potential and all-electron basis sets. Shieldings calculated with ECP bases correlate very satisfactorily with available experimental data, although they are ca. one order of