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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4919781     -15.9111392     0.4191610     0.0000000 15.9111392
cm-1   1746.0     2753.3     -1007.3      
eV -421.558 0.216 -421.342 -432.964 0.341 -432.623 11.406 -0.125 11.281 0.000 432.964
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).