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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4264956     -15.8556061     0.4291105     0.0000000 15.8556061
cm-1   1969.1     2763.6     -794.5      
eV -419.776 0.244 -419.532 -431.453 0.343 -431.110 11.677 -0.099 11.578 0.000 431.453
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).