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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)=FULL/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 -15.4139921     -15.8402306     0.4262385     0.0000000 15.8402306
cm-1   1696.2     2756.8     -1060.6      
eV -419.436 0.210 -419.226 -431.035 0.342 -430.693 11.599 -0.131 11.467 0.000 431.035
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).