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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.7507859     -2.1522590     0.4014731     0.0000000 2.1522590
cm-1   1763.8     2738.2     -974.4      
eV -47.641 0.219 -47.423 -58.566 0.339 -58.226 10.925 -0.121 10.804 0.000 58.566
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).