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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4701460     -15.8867596     0.4166136     0.0000000 15.8867596
cm-1   1819.5     2752.2     -932.8      
eV -420.964 0.226 -420.738 -432.301 0.341 -431.959 11.337 -0.116 11.221 0.000 432.301
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).