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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3.2848332     -3.6351993     0.3503662     0.0000000 3.6351993
cm-1   2881.0     3810.5     -929.5      
eV -89.385 0.357 -89.028 -98.919 0.472 -98.446 9.534 -0.115 9.419 0.000 98.919
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).