| Literature DB >> 18211046 |
Abstract
The performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.Year: 2008 PMID: 18211046 DOI: 10.1021/jp7109127
Source DB: PubMed Journal: J Phys Chem A ISSN: 1089-5639 Impact factor: 2.781