C20F20@K@C20F20@K@C20F20 C20F20@K@C20F20@K@C20F20
Singlet state (S) Triplet state (T)
Fx = -120 × 10 -4 au Fx = -120 × 10 -4 au Fx = -120 × 10 -4 au
K1 0.710 0.708
K2 0.651 0.662
Cage 1 0.157 0.165
Cage 2 0.169 -0.636
Cage 3 -1.687 -0.899
μx 98.77 104.96
Fx = -20 × 10 -4 au Fx = -20 × 10 -4 au Fx = -20 × 10 -4 au
K1 0.690 0.701
K2 0.646 0.687
Cage 1 0.129 0.146
Cage 2 -1.172 -0.692
Cage 3 -0.294 -0.842
μx 22.16 48.26
Fx = 0 au Fx = 0 au Fx = 0 au
K1 0.664 0.678
K2 0.667 0.703
Cage 1 0.007 -0.816
Cage 2 -1.345 -0.688
Cage 3 0.006 0.122
μx 0.03 -35.20
Fx = 111 × 10 -4 au Fx = 111 × 10 -4 au Fx = 111 × 10 -4 au
K1 0.645 0.833
K2 0.713 0.890
Cage 1 -1.592 -1.173
Cage 2 0.081 -0.612
Cage 3 0.153 0.063
μx -98.78 -97.99