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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4526653     -15.8713692     0.4187039     0.0000000 15.8713692
cm-1   1854.6     2739.8     -885.2      
eV -420.488 0.230 -420.258 -431.882 0.340 -431.542 11.394 -0.110 11.284 0.000 431.882
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).