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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4014971     -15.8211767     0.4196797     0.0000000 15.8211767
cm-1   1717.6     2709.4     -991.8      
eV -419.096 0.213 -418.883 -430.516 0.336 -430.180 11.420 -0.123 11.297 0.000 430.516
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).