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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4160854     -15.8382613     0.4221759     0.0000000 15.8382613
cm-1   1750.8     2741.8     -990.9      
eV -419.493 0.217 -419.276 -430.981 0.340 -430.641 11.488 -0.123 11.365 0.000 430.981
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).