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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4958852     -15.9200421     0.4241569     0.0000000 15.9200421
cm-1   1739.2     2809.0     -1069.7      
eV -421.664 0.216 -421.449 -433.206 0.348 -432.858 11.542 -0.133 11.409 0.000 433.206
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).