Supporting Information for: Core-Excited and Shape Resonances of Uracil
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چکیده
The ground state geometry of uracil was calculated in C1 symmetry using Dunning’s standard correlation consistent double-ζ basis set (cc-pVDZ), and the effect of electron correlation was recovered using Møller-Plesset’s post Hartree-Fock perturbation theory (MP2). Subsequent vibrational analysis revealed no negative frequencies, indicating that uracil was in a true minimum. Figure 1 shows the optimized geometry of uracil.
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تاریخ انتشار 2016