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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4460999     -15.8608844     0.4147846     0.0000000 15.8608844
cm-1   1766.1     2750.2     -984.1      
eV -420.310 0.219 -420.091 -431.597 0.341 -431.256 11.287 -0.122 11.165 0.000 431.597
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).