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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/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 -15.4236536     -15.8523933     0.4287397     0.0000000 15.8523933
cm-1   1819.5     2747.4     -927.8      
eV -419.699 0.226 -419.473 -431.366 0.341 -431.025 11.667 -0.115 11.552 0.000 431.366
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).