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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3757863     -15.7885957     0.4128094     0.0000000 15.7885957
cm-1   1569.1     2738.0     -1168.9      
eV -418.396 0.195 -418.202 -429.630 0.339 -429.290 11.233 -0.145 11.088 0.000 429.630
A scaling factor of 0.9501 was used for the vibrational zero-point energy (VZPE).