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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2970455     -243.6481267     0.3510812     0.0000000 243.6481267
cm-1   2876.8     3847.3     -970.4      
eV -6620.449 0.357 -6620.093 -6630.003 0.477 -6629.526 9.553 -0.120 9.433 0.000 6630.003
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).