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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4561562     -15.8758347     0.4196785     0.0000000 15.8758347
cm-1   1836.5     2746.8     -910.3      
eV -420.583 0.228 -420.356 -432.003 0.341 -431.663 11.420 -0.113 11.307 0.000 432.003
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).