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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4473198     -15.8628278     0.4155080     0.0000000 15.8628278
cm-1   1786.1     2773.7     -987.6      
eV -420.343 0.221 -420.122 -431.649 0.344 -431.306 11.307 -0.122 11.184 0.000 431.649
A scaling factor of 0.9918 was used for the vibrational zero-point energy (VZPE).