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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3823230     -243.7716584     0.3893354     0.0000000 243.7716584
cm-1   2933.4     3963.7     -1030.3      
eV -6622.770 0.364 -6622.406 -6633.364 0.491 -6632.873 10.594 -0.128 10.467 0.000 6633.364
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).