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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3318227     -243.7104204     0.3785976     0.0000000 243.7104204
cm-1   2869.6     3891.7     -1022.1      
eV -6621.396 0.356 -6621.040 -6631.698 0.483 -6631.215 10.302 -0.127 10.175 0.000 6631.698
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).