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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4013245     -15.8230967     0.4217722     0.0000000 15.8230967
cm-1   1746.5     2744.6     -998.0      
eV -419.091 0.217 -418.875 -430.568 0.340 -430.228 11.477 -0.124 11.353 0.000 430.568
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).