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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3744820     -15.7706477     0.3961657     0.0000000 15.7706477
cm-1   1716.8     2662.7     -945.9      
eV -418.361 0.213 -418.148 -429.141 0.330 -428.811 10.780 -0.117 10.663 0.000 429.141
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).