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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2712613     -243.6238233     0.3525620     0.0000000 243.6238233
cm-1   2866.0     3840.1     -974.1      
eV -6619.748 0.355 -6619.392 -6629.341 0.476 -6628.865 9.594 -0.121 9.473 0.000 6629.341
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).