Table 2 MP2-Calculated Relative Energies (ev) and Conformational Population (%) for Five Low-Lying Isomers of Au8M− (M = Si, Ge, Sn) Systems.

From: Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters

isomer

 

∆Edef2-TZVPPDa

%b

Au8Si−

1

0.000

99.987

2

0.370

0.015

3

0.410

0.000

4

0.301

0.003

5

0.246

0.010

Au8Ge−

1

0.190

0.009

2

0.192

0.010

3

0.010

21.156

4

0.000

78.825

5

0.353

0.000

Au8Sn−

1

0.096

0.735

2

0.000

97.832

3

0.477

0.000

4

0.098

1.433

5

0.327

0.000

  1. aRelative to the lowest energy at MP2/Def2-TZVPPD theory level/basis set.
  2. bCalculated using free energy values from Gaussian09 according to ∆G = −RTlnK. T = 298.15 K.
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