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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBEultrafine/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 -15.4431286     -15.8591555     0.4160269     0.0000000 15.8591555
cm-1   1737.3     2806.4     -1069.1      
eV -420.229 0.215 -420.014 -431.550 0.348 -431.202 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).