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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4174329     -15.8424214     0.4249885     0.0000000 15.8424214
cm-1   1549.1     2792.9     -1243.7      
eV -419.530 0.192 -419.338 -431.094 0.346 -430.748 11.565 -0.154 11.410 0.000 431.094
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).