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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8143508     -244.2001562     0.3858054     0.0000000 244.2001562
cm-1   2885.7     3894.2     -1008.5      
eV -6634.526 0.358 -6634.168 -6645.024 0.483 -6644.541 10.498 -0.125 10.373 0.000 6645.024
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).