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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4981321     -15.9240470     0.4259149     -15.4873518 0.4366952
cm-1   1731.5     2779.4     -1047.9      
eV -421.726 0.215 -421.511 -433.315 0.345 -432.971 11.590 -0.130 11.460 -421.432 11.883
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).