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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3561167     -15.7779261     0.4218094     0.0000000 15.7779261
cm-1   1853.1     2757.9     -904.8      
eV -417.861 0.230 -417.631 -429.339 0.342 -428.997 11.478 -0.112 11.366 0.000 429.339
A scaling factor of 0.9599 was used for the vibrational zero-point energy (VZPE).