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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4804668     -15.8945192     0.4140524     0.0000000 15.8945192
cm-1   1623.9     2860.3     -1236.4      
eV -421.245 0.201 -421.044 -432.512 0.355 -432.157 11.267 -0.153 11.114 0.000 432.512
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).