| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389357 | Chemical Physics Letters | 2007 | 5 Pages |
Abstract
The spin-contamination correction in the CBS-QB3 method has been specifically reparameterized to describe singlet diradicals in the broken symmetry approach. As a test case, we report calculations for the formation enthalpy of several systems. The resulting CBS-QB3 energies are very close to experiment.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Baptiste Sirjean, René Fournet, Pierre-Alexandre Glaude, Manuel F. Ruiz-López,