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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/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 -15.4206413     -15.8486824     0.4280411     0.0000000 15.8486824
cm-1   1766.9     2716.5     -949.6      
eV -419.617 0.219 -419.398 -431.265 0.337 -430.928 11.648 -0.118 11.530 0.000 431.265
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).