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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)=FULL/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 -15.4481858     -15.8778938     0.4297080     0.0000000 15.8778938
cm-1   1832.0     2718.1     -886.1      
eV -420.367 0.227 -420.139 -432.059 0.337 -431.722 11.693 -0.110 11.583 0.000 432.059
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).