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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4191907     -15.8480923     0.4289016     0.0000000 15.8480923
cm-1   1935.5     2773.7     -838.2      
eV -419.578 0.240 -419.338 -431.249 0.344 -430.905 11.671 -0.104 11.567 0.000 431.249
A scaling factor of 0.9732 was used for the vibrational zero-point energy (VZPE).