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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4866030     -15.9063134     0.4197104     0.0000000 15.9063134
cm-1   1937.1     2718.1     -781.0      
eV -421.412 0.240 -421.172 -432.833 0.337 -432.496 11.421 -0.097 11.324 0.000 432.833
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).