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- W2010061662 endingPage "6060" @default.
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- W2010061662 abstract "A series of equation-of-motion coupled-cluster (EOM-CC) calculations of the vertical excitation energies of benzene, pyridine, pyrazine, pyrimidine, pyridazine, symmetric triazine, and symmetric tetrazine have been performed. Single and double excitations have been included fully, and a noniterative approximation has been used to estimate triple excitation effects [the EOM-CCSD(T̃) method]. The basis set contains polarization functions and has reasonable diffuseness. Comparison is made with experimental data and second-order perturbation theory complete active space (CASPT2) theoretical data. The average EOM-CCSD(T̃) error for π→π* transitions is 0.11 eV and the error for n→π* transitions is 0.15 eV. Based on these small errors, several uncertain assignments for pyrazine and pyrimidine are substantiated." @default.
- W2010061662 created "2016-06-24" @default.
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- W2010061662 date "1997-04-08" @default.
- W2010061662 modified "2023-09-25" @default.
- W2010061662 title "Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes" @default.
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- W2010061662 doi "https://doi.org/10.1063/1.473245" @default.
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