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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/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 -15.4211684     -15.8492979     0.4281295     0.0000000 15.8492979
cm-1   1799.4     2752.3     -953.0      
eV -419.631 0.223 -419.408 -431.281 0.341 -430.940 11.650 -0.118 11.532 0.000 431.281
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).