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 |