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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4445823     -15.8578444     0.4132621     0.0000000 15.8578444
cm-1   1809.2     2788.6     -979.4      
eV -420.268 0.224 -420.044 -431.514 0.346 -431.168 11.245 -0.121 11.124 0.000 431.514
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).