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. 2021 Mar 12;8(2):024101. doi: 10.1063/4.0000070

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© 2021 Author(s).

2329-7778/2021/8(2)/024101/15

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FIG. 4. — Thymine. Ground-state oxygen K-edge NEXAFS calculated with (a) ADC(2), (b) CVS-EOM-CCSD, (c) TDDFT/B3LYP. The computed ionization energies (IEs) are 539.67 and 539.73 eV (fc-CVS-EOM-IP-CCSD). In panel (d), the CVS-EOM-CCSD spectrum of (b) is shifted by −1.7 eV and superposed with the experimental one²¹ (black curve). Basis set: 6-311++G^**. FWHM of the Lorentzian convolution function is 0.6 eV.