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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)=FULL/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 -243.4517227     -243.8378364     0.3861137     0.0000000 243.8378364
cm-1   3044.2     3894.3     -850.1      
eV -6624.658 0.377 -6624.281 -6635.165 0.483 -6634.682 10.507 -0.105 10.401 0.000 6635.165
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).