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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2940772     -243.6443044     0.3502272     -243.2513470 0.3929574
cm-1   2900.0     3837.3     -937.3      
eV -6620.369 0.360 -6620.009 -6629.899 0.476 -6629.423 9.530 -0.116 9.414 -6619.206 10.693
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).