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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   1860.6     2787.1     -926.6      
eV -419.082 0.231 -418.851 -430.564 0.346 -430.218 11.482 -0.115 11.367 0.000 430.564
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).