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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2890742     -15.7027622     0.4136880     0.0000000 15.7027622
cm-1   1572.5     2766.9     -1194.4      
eV -416.037 0.195 -415.842 -427.294 0.343 -426.951 11.257 -0.148 11.109 0.000 427.294
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).