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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4=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 -15.4014535     -15.8187893     0.4173359     0.0000000 15.8187893
cm-1   1809.2     2780.3     -971.1      
eV -419.095 0.224 -418.871 -430.451 0.345 -430.106 11.356 -0.120 11.236 0.000 430.451
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).