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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4229368     -15.8515406     0.4286037     0.0000000 15.8515406
cm-1   1791.5     2721.9     -930.4      
eV -419.679 0.222 -419.457 -431.342 0.337 -431.005 11.663 -0.115 11.548 0.000 431.342
A scaling factor of 0.9505 was used for the vibrational zero-point energy (VZPE).