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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3159517     -243.6871076     0.3711560     0.0000000 243.6871076
cm-1   2817.3     3888.9     -1071.6      
eV -6620.964 0.349 -6620.614 -6631.063 0.482 -6630.581 10.100 -0.133 9.967 0.000 6631.063
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).