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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4032297     -15.8221919     0.4189622     0.0000000 15.8221919
cm-1   1592.6     2719.6     -1127.0      
eV -419.143 0.197 -418.946 -430.544 0.337 -430.207 11.401 -0.140 11.261 0.000 430.544
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).