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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.8205884     -2.2431985     0.4226101     0.0000000 2.2431985
cm-1   1770.2     2723.6     -953.5      
eV -49.541 0.219 -49.321 -61.041 0.338 -60.703 11.500 -0.118 11.382 0.000 61.041
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).