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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4278872     -15.8554214     0.4275342     0.0000000 15.8554214
cm-1   1835.2     2747.4     -912.2      
eV -419.814 0.228 -419.587 -431.448 0.341 -431.107 11.634 -0.113 11.521 0.000 431.448
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).