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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4728218     -15.8883300     0.4155082     0.0000000 15.8883300
cm-1   1777.5     2765.7     -988.3      
eV -421.037 0.220 -420.817 -432.343 0.343 -432.001 11.307 -0.123 11.184 0.000 432.343
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).