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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3827507     -243.7722015     0.3894508     0.0000000 243.7722015
cm-1   2905.4     3924.1     -1018.7      
eV -6622.781 0.360 -6622.421 -6633.379 0.487 -6632.892 10.597 -0.126 10.471 0.000 6633.379
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).