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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4523035     -15.8711177     0.4188142     0.0000000 15.8711177
cm-1   1780.6     2743.9     -963.2      
eV -420.479 0.221 -420.258 -431.875 0.340 -431.535 11.397 -0.119 11.277 0.000 431.875
A scaling factor of 0.9619 was used for the vibrational zero-point energy (VZPE).