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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4013370     -15.8232109     0.4218739     0.0000000 15.8232109
cm-1   1874.0     2788.1     -914.1      
eV -419.092 0.232 -418.859 -430.571 0.346 -430.226 11.480 -0.113 11.366 0.000 430.571
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).