Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes
β 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
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## Abstract The intermolecular interaction energies of the deprotonated hydrogenβbonded complexes F^β^(HF), F^β^(H~2~O), F^β^(NH~3~), Cl^β^(HF), SH^β^(HF), H~2~P^β^(HF), OH^β^(H~2~O), OH^β^(H~2~O)~2~, OH^β^(NH~3~), Cl^β^(H~2~O), SH^β^(H~2~O), H~2~P^β^(H~2~O), Cl^β^(NH~3~), SH^β^(NH~3~), H~2~P^β^(NH
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