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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3.3254215     -3.6907327     0.3653112     0.0000000 3.6907327
cm-1   2958.1     3892.5     -934.3      
eV -90.489 0.367 -90.123 -100.430 0.483 -99.947 9.941 -0.116 9.825 0.000 100.430
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).