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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4197596     -15.8475443     0.4277847     0.0000000 15.8475443
cm-1   1729.9     2679.6     -949.7      
eV -419.593 0.214 -419.379 -431.234 0.332 -430.901 11.641 -0.118 11.523 0.000 431.234
A scaling factor of 0.9412 was used for the vibrational zero-point energy (VZPE).