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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3721876     -15.7684881     0.3963005     0.0000000 15.7684881
cm-1   1664.9     2678.9     -1014.0      
eV -418.298 0.206 -418.092 -429.082 0.332 -428.750 10.784 -0.126 10.658 0.000 429.082
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).