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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3761819     -15.7719079     0.3957260     -15.3568379 0.4150700
cm-1   1664.1     2661.1     -996.9      
eV -418.407 0.206 -418.201 -429.175 0.330 -428.846 10.768 -0.124 10.645 -417.881 11.295
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).