The energies and point groups (PG) of the lowest energy minima of (C60)n Ca2+ found for n≤13.
The unit of energy is in eV and the unit of distance is the effective radius Rf (Rf=4.75 Angstrom).
Click on a label to obtain the
Cartesian coordinates of a minimum.
| n |
PG |
Energy |
| 1 |
Cinftyv |
-4.06278 |
| 2 |
Dinftyh | -6.82962 |
| 3 |
D3h | -8.63953 |
| 4 |
Td | -9.69459 |
| 5 |
C3v | -10.65115 |
| 6 |
C2v | -11.60481 |
| 7 |
C2v | -12.76216 |
| 8 |
Cs | -13.71017 |
| 9 |
C2v | -14.84013 |
| 10 |
C3v | -15.92627 |
| 11 |
Cs | -16.98252 |
| 12 |
Cs | -18.11441 |
| 13 |
Cs | -19.27842 |
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