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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3987113     -15.8160572     0.4173459     0.0000000 15.8160572
cm-1   1768.1     2732.0     -963.9      
eV -419.020 0.219 -418.801 -430.377 0.339 -430.038 11.357 -0.120 11.237 0.000 430.377
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).