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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.4436071     -243.8297470     0.3861399     0.0000000 243.8297470
cm-1   3052.4     3886.6     -834.2      
eV -6624.437 0.378 -6624.059 -6634.945 0.482 -6634.463 10.507 -0.103 10.404 0.000 6634.945
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).