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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. 5. — Acetylacetone. Ground-state NEXAFS at carbon K-edge calculated with (a) ADC(2); (b) CVS-EOM-CCSD; (c) TDDFT/B3LYP. The ionization energies (IEs) are 291.12, 291.88, 292.11, 294.10, and 294.56 eV (fc-CVS-EOM-IP-CCSD). In panel (d), the computational result of (b) is shifted by −0.9 eV and superposed with the experimental spectrum²² (black curve). Basis set: 6-311++G^**.