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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3753128     -15.7891707     0.4138579     0.0000000 15.7891707
cm-1   1721.6     2842.5     -1120.9      
eV -418.384 0.213 -418.170 -429.645 0.352 -429.293 11.262 -0.139 11.123 0.000 429.645
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).