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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3665330     -15.7659349     0.3994019     -15.3513769 0.4145580
cm-1   1665.8     2673.6     -1007.8      
eV -418.145 0.207 -417.938 -429.013 0.331 -428.681 10.868 -0.125 10.743 -417.732 11.281
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).