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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B3PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.4270805     -242.8100116     0.3829311     0.0000000 242.8100116
cm-1   2852.7     3790.6     -937.9      
eV -6596.776 0.354 -6596.423 -6607.196 0.470 -6606.726 10.420 -0.116 10.304 0.000 6607.196
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).