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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3165298     -243.6863351     0.3698053     0.0000000 243.6863351
cm-1   2712.7     3766.3     -1053.5      
eV -6620.979 0.336 -6620.643 -6631.042 0.467 -6630.575 10.063 -0.131 9.932 0.000 6631.042
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).