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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.0447388     -242.4140673     0.3693286     0.0000000 242.4140673
cm-1   2730.7     3834.4     -1103.7      
eV -6586.372 0.339 -6586.034 -6596.422 0.475 -6595.947 10.050 -0.137 9.913 0.000 6596.422
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).