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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4879874     -15.9080286     0.4200411     0.0000000 15.9080286
cm-1   1921.0     2711.1     -790.0      
eV -421.450 0.238 -421.211 -432.879 0.336 -432.543 11.430 -0.098 11.332 0.000 432.879
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).