Table 1 Full geometry optimization results of U2@C61 (structure c)

From: Defect Induced Electronic Structure of Uranofullerene

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