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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2840253     -243.6325542     0.3485289     0.0000000 243.6325542
cm-1   2843.7     3814.0     -970.3      
eV -6620.095 0.353 -6619.742 -6629.579 0.473 -6629.106 9.484 -0.120 9.364 0.000 6629.579
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).