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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4577492     -15.8769892     0.4192400     0.0000000 15.8769892
cm-1   1832.6     2736.3     -903.7      
eV -420.627 0.227 -420.400 -432.035 0.339 -431.696 11.408 -0.112 11.296 0.000 432.035
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).