An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions

An accurate evaluation of activation bar

An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 2 views

The activation barriers for computationally difficult radical abstraction reactions with small radicals were studied with Becke's 88 density functional theory Ž . DFT and G1 and G2 ab initio methods. Although many DFT methods produced negative activation barriers, Becke's 88 DFT methods generated ac