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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=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 -15.4224124     -15.8482582     0.4258458     0.0000000 15.8482582
cm-1   1974.9     2704.6     -729.7      
eV -419.665 0.245 -419.420 -431.253 0.335 -430.918 11.588 -0.090 11.497 0.000 431.253
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).