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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4003391     -15.8152245     0.4148853     0.0000000 15.8152245
cm-1   1607.6     2665.4     -1057.8      
eV -419.065 0.199 -418.865 -430.354 0.330 -430.024 11.290 -0.131 11.158 0.000 430.354
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).