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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4073180     -15.8231535     0.4158355     0.0000000 15.8231535
cm-1   1756.3     2755.2     -998.9      
eV -419.254 0.218 -419.037 -430.570 0.342 -430.228 11.315 -0.124 11.192 0.000 430.570
A scaling factor of 0.9471 was used for the vibrational zero-point energy (VZPE).