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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4984591     -15.9244362     0.4259770     -15.4877551 0.4366810
cm-1   1736.0     2789.5     -1053.5      
eV -421.735 0.215 -421.519 -433.326 0.346 -432.980 11.591 -0.131 11.461 -421.443 11.883
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).