|
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 |
|