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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 -15.4133215     -15.8392679     0.4259463     0.0000000 15.8392679
cm-1   1684.8     2714.1     -1029.3      
eV -419.418 0.209 -419.209 -431.008 0.337 -430.672 11.591 -0.128 11.463 0.000 431.008
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).