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
Etot -9474.070590 -9474.070150
Erel 0.00 0.28
VDE(I) 4.42
VDE(II) 8.33
Fx = 0 au Fx = 0 au Fx = 0 au
Etot -9473.818630 -9473.832540
Erel 0.00 -8.72
VDE(I) 6.61
VDE(II) 9.34
Fx = 111 × 10 -4 au Fx = 111 × 10 -4 au Fx = 111 × 10 -4 au
Etot -9747.039340 -0.9747.038810
Erel 0.00 0.33
VDE(I) 11.56 97
VDE(II) 13.14