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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4006063     -15.8162990     0.4156927     0.0000000 15.8162990
cm-1   1667.4     2751.0     -1083.6      
eV -419.072 0.207 -418.865 -430.383 0.341 -430.042 11.312 -0.134 11.177 0.000 430.383
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).