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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3592509     -15.7611976     0.4019467     0.0000000 15.7611976
cm-1   1674.0     2727.6     -1053.6      
eV -417.946 0.208 -417.739 -428.884 0.338 -428.546 10.938 -0.131 10.807 0.000 428.884
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).