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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4749246     -15.8923945     0.4174699     0.0000000 15.8923945
cm-1   1764.3     2735.6     -971.4      
eV -421.094 0.219 -420.875 -432.454 0.339 -432.115 11.360 -0.120 11.240 0.000 432.454
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).