Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies

Complete basis set ab initio and hybrid

Complete basis set ab initio and hybrid density functional theory exploration of the potential energy surface in the reaction between an amino radical and nitrogen oxide

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 2 views

The potential energy surface for the reaction involving NH plus NO 2 was explored with a quadratic complete basis set ab initio approach and three hybrid density functional theory methods, the target being to accurately estimate activation barriers and the relative stability of the nitrogen᎐oxygen i