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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.4591018     -242.8456958     0.3865940     0.0000000 242.8456958
cm-1   2842.3     3878.8     -1036.5      
eV -6597.648 0.352 -6597.295 -6608.167 0.481 -6607.687 10.520 -0.129 10.391 0.000 6608.167
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).