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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3758340     -15.7714622     0.3956282     -15.3563865 0.4150758
cm-1   1661.1     2657.0     -996.0      
eV -418.398 0.206 -418.192 -429.163 0.329 -428.834 10.766 -0.123 10.642 -417.869 11.295
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).