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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4033735     -15.8277403     0.4243668     0.0000000 15.8277403
cm-1   1894.4     2755.9     -861.5      
eV -419.147 0.235 -418.912 -430.695 0.342 -430.353 11.548 -0.107 11.441 0.000 430.695
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).