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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4182747     -15.8469434     0.4286687     0.0000000 15.8469434
cm-1   1921.2     2767.1     -846.0      
eV -419.553 0.238 -419.314 -431.217 0.343 -430.874 11.665 -0.105 11.560 0.000 431.217
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).