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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4822924     -15.9023340     0.4200416     0.0000000 15.9023340
cm-1   1860.5     2760.7     -900.2      
eV -421.295 0.231 -421.064 -432.725 0.342 -432.382 11.430 -0.112 11.318 0.000 432.725
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).