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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3.2668326     -3.6044135     0.3375809     0.0000000 3.6044135
cm-1   2769.8     3665.1     -895.3      
eV -88.895 0.343 -88.552 -98.081 0.454 -97.627 9.186 -0.111 9.075 0.000 98.081
A scaling factor of 0.9014 was used for the vibrational zero-point energy (VZPE).