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- W2022054479 abstract "The CASSCF/cc-pvdz approximation with all π-orbitals included into the active space followed by perturbation theory corrections was used to calculate energies of the lowest states of the azulene and 1,3-diazaazulene molecules. These results benefit rationalization the properties of the newly synthesized 1,3-diazaazulene derivatives, which are promising organic materials for optoelectronic applications." @default.
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- W2022054479 date "2008-04-01" @default.
- W2022054479 modified "2023-10-16" @default.
- W2022054479 title "Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives" @default.
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- W2022054479 doi "https://doi.org/10.1016/j.theochem.2008.01.010" @default.
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