Title : Dibenzo-p-dioxin. An ab initio CASSCF/CASPT2 study of the pi-pi* and n-pi* valence excited states.

Pub. Date : 2005 Sep 15

PMID : 16834207






2 Functional Relationships(s)
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1 The pi-pi* and n-pi* valence excited states of dibenzo-p-dioxin (DD) were studied via the complete active space SCF and multiconfigurational second-order perturbation theory employing the cc-pVDZ basis set and the full pi-electron active spaces of 16 electrons in 14 active orbitals. dibenzo(1,4)dioxin KIT ligand Homo sapiens
2 The pi-pi* and n-pi* valence excited states of dibenzo-p-dioxin (DD) were studied via the complete active space SCF and multiconfigurational second-order perturbation theory employing the cc-pVDZ basis set and the full pi-electron active spaces of 16 electrons in 14 active orbitals. dibenzo(1,4)dioxin KIT ligand Homo sapiens