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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

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 -3.3757603     -3.7571826     0.3814223     0.0000000 3.7571826
cm-1   2878.4     3762.6     -884.2      
eV -91.859 0.357 -91.502 -102.238 0.466 -101.772 10.379 -0.110 10.269 0.000 102.238
A scaling factor of 0.9684 was used for the vibrational zero-point energy (VZPE).