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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3325942     -243.7120869     0.3794926     0.0000000 243.7120869
cm-1   2874.2     3920.3     -1046.0      
eV -6621.417 0.356 -6621.060 -6631.743 0.486 -6631.257 10.327 -0.130 10.197 0.000 6631.743
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).