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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/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 -15.4108811     -15.8380521     0.4271710     0.0000000 15.8380521
cm-1   1799.3     2753.6     -954.2      
eV -419.351 0.223 -419.128 -430.975 0.341 -430.634 11.624 -0.118 11.506 0.000 430.975
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).