𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis-set effects in the quantum-mechanical description of transition-metal complexes

✍ Scribed by W. Heijser; E.J. Baerends; P. Ros


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
872 KB
Volume
63
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Basis set and correlation effects on geo
✍ Anders Broo 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 1001 KB

An extensive investigation of the basis-set effect on the predicted geometry of the redox pair [ R U ( N H ~) ~] ~+ / ~+ is presented. Basis sets where the core electrons have been replaced with a relativistic core potential as well as all-electron basis sets were tested. Best agreement with observa

Modeling the 13C chemical-shift tensor i
✍ Travis H. Sefzik; Jacqueline M. Fidler; Robbie J. Iuliucci; Julio C. Facelli 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

## Abstract The influence of using finite basis sets to calculate ^13^C magnetic shieldings were explored using the Hartree‐Fock and the B3LYP hybrid density functional methods. The shielding values were compared in a linear least‐squares fashion for a test group of 102 ^13^C complete chemical‐shif