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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3267887     -243.7019787     0.3751900     0.0000000 243.7019787
cm-1   2921.3     3976.5     -1055.2      
eV -6621.259 0.362 -6620.896 -6631.468 0.493 -6630.975 10.209 -0.131 10.079 0.000 6631.468
A scaling factor of 0.9392 was used for the vibrational zero-point energy (VZPE).