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Showing 1 to 1 of 1 for “"aromatic chromophore"”.
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QUANTUM OBSERVABLES OF OPEN-SHELL SYSTEMS. A THEORETICAL STUDY
… the prediction of phosphorescence energies of aromatic chromophores is investigated for the first time [2]. An extensive analysis of both accuracy and computational cost of the main parameters of the method (basis set, triples correction approximation, dimension of PNOs space) is conducted. Two …