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Table 1 The bond length and electronic properties of Ag2 and V2 dimers

From: Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters

Dimer Functional/basis set R(Å) De(eV) VIP(eV) EA(eV) f(cm−1)
Calc. Expt. Calc. Expt. Calc. Expt. Calc. Expt. Calc. Expt.
Ag2 PW91PW91/LanL2DZ 2.58 2.53a 1.78 1.65a 7.96 7.65a 0.97 1.02a 187.0 192.4a
PBEPBE/LanL2DZ 2.59   1.76   7.89   0.92   184.2  
BP86/LanL2DZ 2.58   1.75   8.05   1.08   188.4  
LSDA/LanL2DZ 2.50   2.35   8.87   1.52   215.2  
B3LYP/LanL2DZ 2.61   1.55   7.80   0.93   177.0  
V2 PW91PW91/LanL2DZ 1.78 1.77b 2.75 2.47 ± 0.22b 6.46 6.35b 0.46   657.3  
  1. aRef. [67]
  2. bRef. [68]