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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 -3.2697360     -3.6093484     0.3396124     0.0000000 3.6093484
cm-1   2744.9     3724.2     -979.3      
eV -88.974 0.340 -88.634 -98.215 0.462 -97.754 9.241 -0.121 9.120 0.000 98.215
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).