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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2945854     -243.6446394     0.3500540     0.0000000 243.6446394
cm-1   2867.7     3809.8     -942.1      
eV -6620.382 0.356 -6620.027 -6629.908 0.472 -6629.435 9.525 -0.117 9.409 0.000 6629.908
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).