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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.6877021     -244.0950663     0.4073641     0.0000000 244.0950663
cm-1   3712.8     3863.3     -150.4      
eV -6631.080 0.460 -6630.619 -6642.165 0.479 -6641.686 11.085 -0.019 11.066 0.000 6642.165
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).