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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 -243.8179706     -244.2026373     0.3846667     0.0000000 244.2026373
cm-1   2880.0     3894.0     -1014.0      
eV -6634.624 0.357 -6634.267 -6645.092 0.483 -6644.609 10.467 -0.126 10.342 0.000 6645.092
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).