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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4=FULL/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 -15.4348807     -15.8644032     0.4295225     0.0000000 15.8644032
cm-1   2003.3     2722.9     -719.6      
eV -420.004 0.248 -419.756 -431.692 0.338 -431.355 11.688 -0.089 11.599 0.000 431.692
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).