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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4125266     -15.8386948     0.4261682     0.0000000 15.8386948
cm-1   1698.5     2782.0     -1083.5      
eV -419.396 0.211 -419.186 -430.993 0.345 -430.648 11.597 -0.134 11.462 0.000 430.993
A scaling factor of 0.9778 was used for the vibrational zero-point energy (VZPE).