|
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 |