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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4481621     -15.8634299     0.4152677     0.0000000 15.8634299
cm-1   1781.6     2781.9     -1000.4      
eV -420.366 0.221 -420.145 -431.666 0.345 -431.321 11.300 -0.124 11.176 0.000 431.666
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).