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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.7755818     -2.1900550     0.4144731     0.0000000 2.1900550
cm-1   1722.5     2691.4     -968.9      
eV -48.316 0.214 -48.102 -59.594 0.334 -59.261 11.278 -0.120 11.158 0.000 59.594
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).