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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3962183     -15.8237401     0.4275218     0.0000000 15.8237401
cm-1   1815.4     2799.7     -984.4      
eV -418.952 0.225 -418.727 -430.586 0.347 -430.239 11.633 -0.122 11.511 0.000 430.586
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).