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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4551015     -15.8740572     0.4189558     0.0000000 15.8740572
cm-1   1843.9     2733.9     -890.0      
eV -420.555 0.229 -420.326 -431.955 0.339 -431.616 11.400 -0.110 11.290 0.000 431.955
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).