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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4807791     -15.9016904     0.4209113     0.0000000 15.9016904
cm-1   1874.4     2741.9     -867.5      
eV -421.253 0.232 -421.021 -432.707 0.340 -432.367 11.454 -0.108 11.346 0.000 432.707
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).