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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3984235     -15.8191258     0.4207023     0.0000000 15.8191258
cm-1   1722.4     2764.0     -1041.6      
eV -419.012 0.214 -418.799 -430.460 0.343 -430.118 11.448 -0.129 11.319 0.000 430.460
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).