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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4930505     -15.9174673     0.4244168     0.0000000 15.9174673
cm-1   1782.8     2788.2     -1005.5      
eV -421.587 0.221 -421.366 -433.136 0.346 -432.791 11.549 -0.125 11.424 0.000 433.136
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).