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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4530052     -15.8707964     0.4177912     0.0000000 15.8707964
cm-1   1855.6     2753.7     -898.0      
eV -420.498 0.230 -420.268 -431.866 0.341 -431.525 11.369 -0.111 11.257 0.000 431.866
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).