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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4926632     -15.9192511     0.4265879     0.0000000 15.9192511
cm-1   1737.5     2830.7     -1093.2      
eV -421.577 0.215 -421.361 -433.185 0.351 -432.834 11.608 -0.136 11.473 0.000 433.185
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).