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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4091690     -15.8351524     0.4259835     0.0000000 15.8351524
cm-1   1807.5     2778.9     -971.4      
eV -419.305 0.224 -419.081 -430.896 0.345 -430.552 11.592 -0.120 11.471 0.000 430.896
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).