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(a) Local minimum structure of 5-FU as optimized at the B3LYP/aug-cc-pVDZ level. (b) Singly-occupied Hartree-Fock orbitals in the lowest-lying valence state (VS) and the dipole bound state (DBS) within CCSD(T)/aug-cc-pVDZ and CCSD(T)/aug-cc-pVDZ(C,N,O,F)TZ(H)+ calculations, respectively. Wavefunction phases are shown in purple and salmon-pink. Color code: carbon—brown; nitrogen—blue; fluorine—yellow; oxygen—red; hydrogen—grey.
