TABLE XII.

Acetylacetone. LSOR-CCSD/6-311++G^** NTOs of the C_1s core excitations from the S₂ state at the potential energy minimum of S₁ (NTO isosurface is 0.05).

$E^{\text{ex}}$ (eV)	Osc. strength	Spin	Hole	${\sigma }_K^2$	Particle
281.30	0.022 8	α		0.77
283.69	0.008 5	α		0.71
285.43	0.026 9	β		0.76
286.07	0.038 1	β		0.76
287.39	0.005 7	β		0.64