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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2823042     -243.6388094     0.3565052     0.0000000 243.6388094
cm-1   2861.2     3980.4     -1119.2      
eV -6620.048 0.355 -6619.693 -6629.749 0.494 -6629.256 9.701 -0.139 9.562 0.000 6629.749
A scaling factor of 0.9653 was used for the vibrational zero-point energy (VZPE).