Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis
β Scribed by Tomomi Shimazaki; Momoji Kubo
- Book ID
- 113555399
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 306 KB
- Volume
- 525-526
- Category
- Article
- ISSN
- 0009-2614
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## Abstract In recent years, many applications of solutionβphase halogen bonding in anion recognition, catalysis, and pseudorotaxane formation have been reported. Moreover, a number of thermodynamic data of halogen bonding interactions in organic solution are now available. To obtain detailed infor
Relative conformational energies of n-butane, n-pentane and n-hexane were calculated by the DFT method (Becke's exchange and Lee, Yang and Parr's correlation functionals) with the 6-31G \* basis set. The calculated energies were compared with experimental values and ab initio calculations. The DFr r