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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2981995     -15.7127860     0.4145865     0.0000000 15.7127860
cm-1   1471.4     2631.8     -1160.4      
eV -416.285 0.182 -416.103 -427.567 0.326 -427.240 11.281 -0.144 11.138 0.000 427.567
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).