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, M0S-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.
Original language | English (US) |
---|---|
Pages (from-to) | 1095-1099 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry A |
Volume | 112 |
Issue number | 6 |
DOIs | |
State | Published - Feb 14 2008 |