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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   1662.0     2744.7     -1082.7      
eV -416.241 0.206 -416.035 -427.569 0.340 -427.228 11.327 -0.134 11.193 0.000 427.569
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).