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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3988160     -15.8147417     0.4159257     0.0000000 15.8147417
cm-1   1718.8     2668.8     -950.1      
eV -419.023 0.213 -418.810 -430.341 0.331 -430.010 11.318 -0.118 11.200 0.000 430.341
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).