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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3770119     -15.7730035     0.3959916     0.0000000 15.7730035
cm-1   1664.1     2663.0     -998.8      
eV -418.430 0.206 -418.223 -429.205 0.330 -428.875 10.775 -0.124 10.652 0.000 429.205
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).