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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8312989     -244.2126496     0.3813507     0.0000000 244.2126496
cm-1   2802.9     3861.0     -1058.1      
eV -6634.987 0.348 -6634.640 -6645.364 0.479 -6644.885 10.377 -0.131 10.246 0.000 6645.364
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).