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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4003755     -15.8158900     0.4155146     0.0000000 15.8158900
cm-1   1651.9     2734.8     -1082.9      
eV -419.066 0.205 -418.861 -430.372 0.339 -430.033 11.307 -0.134 11.172 0.000 430.372
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).