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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4514021     -15.8701571     0.4187550     0.0000000 15.8701571
cm-1   1865.0     2733.3     -868.3      
eV -420.454 0.231 -420.223 -431.849 0.339 -431.510 11.395 -0.108 11.287 0.000 431.849
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).