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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4075298     -15.8297458     0.4222160     0.0000000 15.8297458
cm-1   1690.0     2743.8     -1053.8      
eV -419.260 0.210 -419.051 -430.749 0.340 -430.409 11.489 -0.131 11.358 0.000 430.749
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).