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4683 Yttrium(I) bromide

DH_f: 12.2 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dipole: 2.7 Debye,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 4.0 eV,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.

  
 UHF
Yttrium(I) bromide
 DR=PW91D I=4.039 D=2.678 IR=PW91D H=12.2 HR=PW91D
 Br         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  Y         2.42117436 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000