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

TABLE I.

Uracil. CVS-EOM-CCSD/6-311++G** energies, strengths, and NTOs of the O1s core excitations from the ground state at the FC geometry (NTO isosurface is 0.04 for the Rydberg transition and 0.05 for the rest).

Final state Eex (eV) Osc. strength Hole σK2 Particle
1A″ 533.17 0.036 7 graphic file with name SDTYAE-000008-024101_1-g0d1.jpg 0.78 graphic file with name SDTYAE-000008-024101_1-g0d2.jpg
2A″ 534.13 0.034 3 graphic file with name SDTYAE-000008-024101_1-g0d3.jpg 0.79 graphic file with name SDTYAE-000008-024101_1-g0d4.jpg
3A″ 537.55 0.000 3 graphic file with name SDTYAE-000008-024101_1-g0d5.jpg 0.76 graphic file with name SDTYAE-000008-024101_1-g0d6.jpg
4A″ 537.66 0.000 4 graphic file with name SDTYAE-000008-024101_1-g0d7.jpg 0.78 graphic file with name SDTYAE-000008-024101_1-g0d8.jpg
6A″ 538.08 0.002 2 graphic file with name SDTYAE-000008-024101_1-g0d9.jpg 0.82 graphic file with name SDTYAE-000008-024101_1-gd10.jpg