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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4335833     -15.8608825     0.4272991     0.0000000 15.8608825
cm-1   1955.3     2756.8     -801.4      
eV -419.969 0.242 -419.727 -431.597 0.342 -431.255 11.627 -0.099 11.528 0.000 431.597
A scaling factor of 0.9564 was used for the vibrational zero-point energy (VZPE).