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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 -243.2806323     -243.6334191     0.3527869     0.0000000 243.6334191
cm-1   2723.3     3775.5     -1052.2      
eV -6620.003 0.338 -6619.665 -6629.602 0.468 -6629.134 9.600 -0.130 9.469 0.000 6629.602
A scaling factor of 0.9501 was used for the vibrational zero-point energy (VZPE).