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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4089875     -15.8346785     0.4256909     0.0000000 15.8346785
cm-1   1764.0     2752.2     -988.2      
eV -419.300 0.219 -419.081 -430.884 0.341 -430.542 11.584 -0.123 11.461 0.000 430.884
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).