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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/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 -15.4431288     -15.8591547     0.4160259     0.0000000 15.8591547
cm-1   1737.2     2807.2     -1069.9      
eV -420.229 0.215 -420.014 -431.550 0.348 -431.201 11.321 -0.133 11.188 0.000 431.550
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).