Ab initio and Density Functional Calculations of Electronic G-Tensors for Organic Radicals
β Scribed by Martin Kaupp
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 51 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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β¦ Synopsis
Abstract
For Abstract see ChemInform Abstract in Full Text.
π SIMILAR VOLUMES
An extensive computational study of the meal electron affinity was performed using the Ε½ . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and Ε½ . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and
Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to