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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3155507     -243.6853905     0.3698399     0.0000000 243.6853905
cm-1   2716.9     3774.1     -1057.2      
eV -6620.953 0.337 -6620.616 -6631.017 0.468 -6630.549 10.064 -0.131 9.933 0.000 6631.017
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).