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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4135727     -15.8397193     0.4261466     0.0000000 15.8397193
cm-1   1743.5     2842.3     -1098.8      
eV -419.425 0.216 -419.208 -431.021 0.352 -430.668 11.596 -0.136 11.460 0.000 431.021
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).