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. 2021 Mar 31;6(14):9813–9827. doi: 10.1021/acsomega.1c00501

Table 1. Bond Length (Å) and Frequency (cm–1) of Ge2 and AgGe Dimers Calculated by Different Functionals Combined with the cc-pVTZ-PP Basis Set for Ge and Ag Atoms.

  Ge2 AgGe
  bond length frequency bond length frequency
PBE0 2.38 290.72 2.45 203.34
TPSSh 2.39 280.94 2.44 210.83
mPW2PLYP 2.38 286.29 2.45 201.89
B3LYP 2.41 275.20 2.47 196.41
Expt. 2.368a 287.9a 2.54b  
a

ref (15).

b

ref (66).