Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory
โ Scribed by Jiayou LI; Hongxia LIU; Hongxia YU; Zunyao WANG; Liansheng WANG
- Book ID
- 114338272
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 255 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1004-9541
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๐ SIMILAR VOLUMES
## Abstract The thermodynamic properties of 76 polychlorinated dihydrophezines (PCDPs) in the gaseous state at 298.15โK and 101.325โkPa, have been calculated using the density functional theory (the BHANDHLYP/6โ31G\*) with Gaussian 03 program. Based on these data, the isodesmic reactions were desig
We have evaluated the performance of five popular DFT functionals, BH&HLYP, B3PW91, B3P86, B3LYP and BLYP, in characterizing a set of seven 'well known' transition states. We found BH & HLYP performs best in calculating classical barrier heights, with the other functionals systematically underpredic