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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4929055     -15.9191749     0.4262694     0.0000000 15.9191749
cm-1   1698.0     2810.8     -1112.8      
eV -421.583 0.211 -421.373 -433.183 0.348 -432.834 11.599 -0.138 11.461 0.000 433.183
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).