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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3762598     -243.7633631     0.3871032     0.0000000 243.7633631
cm-1   2893.1     3857.4     -964.4      
eV -6622.605 0.359 -6622.246 -6633.138 0.478 -6632.660 10.534 -0.120 10.414 0.000 6633.138
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).