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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4535257     -15.8729365     0.4194108     0.0000000 15.8729365
cm-1   1845.9     2740.4     -894.6      
eV -420.512 0.229 -420.283 -431.925 0.340 -431.585 11.413 -0.111 11.302 0.000 431.925
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).