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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 -1.7581974     -2.1573936     0.3991962     0.0000000 2.1573936
cm-1   1753.0     2685.0     -932.0      
eV -47.843 0.217 -47.626 -58.706 0.333 -58.373 10.863 -0.116 10.747 0.000 58.706
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).