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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4030417     -15.8217338     0.4186921     0.0000000 15.8217338
cm-1   1577.3     2707.2     -1130.0      
eV -419.138 0.196 -418.943 -430.531 0.336 -430.196 11.393 -0.140 11.253 0.000 430.531
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).