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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4202979     -15.8481390     0.4278411     0.0000000 15.8481390
cm-1   1746.7     2696.5     -949.8      
eV -419.608 0.217 -419.391 -431.250 0.334 -430.915 11.642 -0.118 11.524 0.000 431.250
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).