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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=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 -243.4225948     -243.8026462     0.3800514     0.0000000 243.8026462
cm-1   3125.1     3931.7     -806.6      
eV -6623.866 0.387 -6623.478 -6634.207 0.487 -6633.720 10.342 -0.100 10.242 0.000 6634.207
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).