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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3742523     -15.7700794     0.3958270     0.0000000 15.7700794
cm-1   1656.0     2656.1     -1000.1      
eV -418.355 0.205 -418.149 -429.126 0.329 -428.796 10.771 -0.124 10.647 0.000 429.126
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).