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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4121832     -15.8382145     0.4260312     0.0000000 15.8382145
cm-1   1679.2     2759.5     -1080.3      
eV -419.387 0.208 -419.179 -430.980 0.342 -430.638 11.593 -0.134 11.459 0.000 430.980
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).