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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4946328     -15.9194644     0.4248316     0.0000000 15.9194644
cm-1   1777.5     2783.9     -1006.4      
eV -421.630 0.220 -421.410 -433.191 0.345 -432.845 11.560 -0.125 11.435 0.000 433.191
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).