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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 -3.2823279     -3.6301972     0.3478693     0.0000000 3.6301972
cm-1   2792.4     3744.8     -952.4      
eV -89.317 0.346 -88.970 -98.783 0.464 -98.318 9.466 -0.118 9.348 0.000 98.783
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).