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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3890805     -15.8115173     0.4224367     0.0000000 15.8115173
cm-1   1895.3     2719.0     -823.7      
eV -418.758 0.235 -418.523 -430.253 0.337 -429.916 11.495 -0.102 11.393 0.000 430.253
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).