Table 2.

CS. Orbital ratio, $R_{IJ}={\sigma }_I\left(\omega \right)/{\sigma }_J\left(\omega \right)$, at 30, 60, 400, 800 eV, and intensity ratio, $\frac{R_I}{R_J}$. The CASPT2-Dyson/TD-DFT-continuum approach was used for $R_{IJ}$, and CASPT2 for $R_I/R_J$.

Ionic States	$\frac{{\mathit{R}}_{\mathit{I}}}{{\mathit{R}}_{\mathit{J}}}$	Orbital Ratio (${\mathit{R}}_{\mathbf{IJ}}$)
I/J		30 eV	60 eV	400 eV	800 eV
6$\sigma$/7$\sigma$	0.59	0.50	0.47	1.16	1.10
Sat.A/7$\sigma$	0.39	0.30	0.35	0.64	0.56
Sat.B/7$\sigma$	0.21	0.43	0.16	0.29	0.32
Sat.A/6$\sigma$	0.66	0.76	0.70	0.55	0.55
Sat.B/6$\sigma$	0.37	0.71	0.35	0.25	0.32
Sat.B/Sat.A	0.55	0.91	0.50	0.45	0.57