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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

TPSSh/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4009689     -15.8229187     0.4219498     0.0000000 15.8229187
cm-1   1854.6     2778.2     -923.6      
eV -419.082 0.230 -418.852 -430.564 0.344 -430.219 11.482 -0.115 11.367 0.000 430.564
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).