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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3742065     -243.7615388     0.3873323     0.0000000 243.7615388
cm-1   2999.7     3963.2     -963.4      
eV -6622.549 0.372 -6622.177 -6633.089 0.491 -6632.597 10.540 -0.119 10.420 0.000 6633.089
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).