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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3106475     -243.6775969     0.3669494     0.0000000 243.6775969
cm-1   2836.0     3928.2     -1092.2      
eV -6620.819 0.352 -6620.468 -6630.805 0.487 -6630.318 9.985 -0.135 9.850 0.000 6630.805
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).