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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/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 -15.4722654     -15.8963119     0.4240465     0.0000000 15.8963119
cm-1   1754.1     2782.0     -1028.0      
eV -421.022 0.217 -420.804 -432.561 0.345 -432.216 11.539 -0.127 11.411 0.000 432.561
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).