Table 1 Full geometry optimization results of U2@C61 (structure c)
System | Method | El. state | Total energy (H) | RU-U (Ã…) |
---|---|---|---|---|
U2@C61 (c) | BP86 | 7A′ | −3265.91611 | 2.77 |
 |  | 9A′ | −3265.91672 | 2.80 |
 |  | 11A′ | −3265.89768 | 2.79 |
 | PBE0 | 7A″ | −3262.79316 | 2.84 |
 |  | 9A′ | −3262.79947 | 2.88 |
 |  | 11A″ | −3262.78450 | 2.71 |