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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2724253     -15.6815797     0.4091544     0.0000000 15.6815797
cm-1   1783.1     2863.1     -1079.9      
eV -415.584 0.221 -415.363 -426.717 0.355 -426.363 11.134 -0.134 11.000 0.000 426.717
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).