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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4806066     -15.9006544     0.4200478     0.0000000 15.9006544
cm-1   1868.7     2750.3     -881.6      
eV -421.249 0.232 -421.017 -432.679 0.341 -432.338 11.430 -0.109 11.321 0.000 432.679
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).