of the open-shell orbitals. As shown in Fig. , the open-shell orbitals for the 4 2 A', 2 2 A", 3 2 A', and 6 2 A' states (the first row in Fig. ) have electron density in positions that repel the O-Th and Th-F bonds, causing a reduction of the equilibrium bond angle. This is consistent with the computed O-Th-F angles in Table being significantly smaller than that of the ground state. In contrast, the charge distributions of the open-shell orbitals in the 1 2 A", 4 2 A" and 2 2 A' states (the third row of repulsion with the other side. This repulsion is expected to increase steeply when the O-Th-F angle is decreased. Therefore, these states tend to have relatively large O-Th-F angles. This is consistent with the relatively large O-Th-F angles computed at the SFX2C-1e-EOM-CCSD level in Table .