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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD=FULL/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 -15.4360305     -15.8648606     0.4288301     0.0000000 15.8648606
cm-1   1857.0     2664.0     -807.0      
eV -420.036 0.230 -419.806 -431.705 0.330 -431.375 11.669 -0.100 11.569 0.000 431.705
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).