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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

G3B3

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4547370     -15.8822900     0.4275530     0.0000000 15.8822900
cm-1   1860.1     2910.6     -1050.5      
eV -420.545 0.231 -420.314 -432.179 0.361 -431.818 11.634 -0.130 11.504 0.000 432.179
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).