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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2965922     -15.7128584     0.4162661     0.0000000 15.7128584
cm-1   1635.0     2700.1     -1065.1      
eV -416.241 0.203 -416.039 -427.569 0.335 -427.234 11.327 -0.132 11.195 0.000 427.569
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).