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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2945135     -243.6444722     0.3499587     -243.2519290 0.3925432
cm-1   2885.5     3827.6     -942.1      
eV -6620.380 0.358 -6620.023 -6629.903 0.475 -6629.429 9.523 -0.117 9.406 -6619.222 10.682
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).