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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3.3720398     -3.7581229     0.3860831     0.0000000 3.7581229
cm-1   2828.6     3777.6     -949.0      
eV -91.758 0.351 -91.407 -102.264 0.468 -101.795 10.506 -0.118 10.388 0.000 102.264
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).