Table 1 Relative energies results (Scalar Relativistic) of U@ Au14

From: Structural and electronic properties of uranium-encapsulated Au14 cage

System

Method[1]

Multiplicity

ΔE (eV)

ΔE + ZPE (eV)

U@Au14

PBE

1

0.11

0.31

  

3

0.00

0.22

  

5

1.39

1.59

  

7

2.59

2.77

 

BP86

1

0.05

0.25

  

3

0.00

0.21

  

5

1.26

1.46

  

7

2.41

2.59

  1. [1] The data above are calculated using PBE and BP86 functionals, respectively. The others in main body are all from PBE functional, unless specified otherwise.
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