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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3736272     -15.8006407     0.4270135     0.0000000 15.8006407
cm-1   1772.2     2778.3     -1006.1      
eV -418.338 0.220 -418.118 -429.957 0.344 -429.613 11.620 -0.125 11.495 0.000 429.957
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).