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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4187838     -15.8473715     0.4285877     0.0000000 15.8473715
cm-1   1826.5     2663.6     -837.2      
eV -419.566 0.226 -419.340 -431.229 0.330 -430.899 11.662 -0.104 11.559 0.000 431.229
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).