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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3988160     -15.8153710     0.4165550     0.0000000 15.8153710
cm-1   1761.2     2729.3     -968.1      
eV -419.023 0.218 -418.805 -430.358 0.338 -430.020 11.335 -0.120 11.215 0.000 430.358
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).