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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2461289     -15.6519867     0.4058578     0.0000000 15.6519867
cm-1   1799.1     2894.8     -1095.7      
eV -414.868 0.223 -414.645 -425.912 0.359 -425.553 11.044 -0.136 10.908 0.000 425.912
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).