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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3532608     -243.7339727     0.3807119     0.0000000 243.7339727
cm-1   2867.9     3849.4     -981.5      
eV -6621.979 0.356 -6621.623 -6632.339 0.477 -6631.861 10.360 -0.122 10.238 0.000 6632.339
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).