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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4325873     -15.8595228     0.4269355     0.0000000 15.8595228
cm-1   1951.6     2758.9     -807.4      
eV -419.942 0.242 -419.700 -431.560 0.342 -431.217 11.618 -0.100 11.517 0.000 431.560
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).