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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.1710892     -15.5613528     0.3902636     0.0000000 15.5613528
cm-1   1737.9     2825.6     -1087.6      
eV -412.826 0.215 -412.611 -423.446 0.350 -423.096 10.620 -0.135 10.485 0.000 423.446
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).