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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2639565     -243.6162554     0.3522989     -243.2217024 0.3945530
cm-1   2733.6     3837.8     -1104.3      
eV -6619.549 0.339 -6619.210 -6629.135 0.476 -6628.660 9.587 -0.137 9.450 -6618.399 10.736
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).