𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes

✍ Scribed by Kim, Chang Kon; Zhang, Hui; Yoon, Sung Hoon; Won, Jongok; Lee, Myung-Jin; Kim, Chan Kyung


Book ID
120420790
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
652 KB
Volume
113
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


The effect of basis set superposition er
✍ Masao Masamura πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 96 KB

## Abstract The intermolecular interaction energies of the deprotonated hydrogen‐bonded complexes F^βˆ’^(HF), F^βˆ’^(H~2~O), F^βˆ’^(NH~3~), Cl^βˆ’^(HF), SH^βˆ’^(HF), H~2~P^βˆ’^(HF), OH^βˆ’^(H~2~O), OH^βˆ’^(H~2~O)~2~, OH^βˆ’^(NH~3~), Cl^βˆ’^(H~2~O), SH^βˆ’^(H~2~O), H~2~P^βˆ’^(H~2~O), Cl^βˆ’^(NH~3~), SH^βˆ’^(NH~3~), H~2~P^βˆ’^(NH

Basis set and correlation effects on geo
✍ Anders Broo πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 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