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
✦ 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
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
The σ-CAM Mechanism: σ Complexes as the
✍
Robin N. Perutz; Sylviane Sabo-Etienne
📂
Article
📅
2007
🏛
John Wiley and Sons
⚖ 12 KB
The σ-CAM Mechanism: σ Complexes as the
✍
Robin N. Perutz; Sylviane Sabo-Etienne
📂
Article
📅
2007
🏛
John Wiley and Sons
🌐
English
⚖ 560 KB
Isotope Effect in the Mott Transition; a
✍
M.C. Böhm; J. Schulte; R. Ramírez; E. Hernández
📂
Article
📅
2000
🏛
John Wiley and Sons
🌐
English
⚖ 107 KB
👁 2 views
Nature of the hydrogen bridge in transit
✍
Bogusl̵awa Jeżowska-Trzebiatowska; Barbara Nissen-Sobocińska
📂
Article
📅
1988
🏛
Elsevier Science
🌐
English
⚖ 963 KB