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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.8123752     -2.2368925     0.4245173     0.0000000 2.2368925
cm-1   1733.6     2725.8     -992.2      
eV -49.317 0.215 -49.102 -60.869 0.338 -60.531 11.552 -0.123 11.429 0.000 60.869
A scaling factor of 0.9684 was used for the vibrational zero-point energy (VZPE).