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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4837918     -15.9062159     0.4224241     0.0000000 15.9062159
cm-1   1701.9     2836.8     -1134.9      
eV -421.335 0.211 -421.124 -432.830 0.352 -432.478 11.495 -0.141 11.354 0.000 432.830
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).