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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3689918     -15.7669079     0.3979162     0.0000000 15.7669079
cm-1   1712.1     2682.8     -970.6      
eV -418.212 0.212 -417.999 -429.039 0.333 -428.707 10.828 -0.120 10.708 0.000 429.039
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).