Comparison of biradical formation between enediyne and enyne-allene. Ab initio CASSCF and MRSDCI study

An ab initio study of the dioxygen bindi

An ab initio study of the dioxygen binding site of hemocyanin: A comparison between CASSCF, CASPT2, and DFT approaches

✍ Fernando Bernardi; Andrea Bottoni; Rita Casadio; Piero Fariselli; Adelio Rigo 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 931 KB

Accurate ab initio CASSCF, CASFT2, and DFT computations have been performed on three different model systems which emulate the oxygenated active site of hemocyanin (a Cu+-Cu+ dimer that binds oxygen as peroxide to form oxyhemocyanin). The three models differ in the number of the ammonia molecules (0