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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3992865     -15.8211279     0.4218414     0.0000000 15.8211279
cm-1   1712.7     2774.3     -1061.6      
eV -419.036 0.212 -418.824 -430.515 0.344 -430.171 11.479 -0.132 11.347 0.000 430.515
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).