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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9919246     -242.3437362     0.3518117     0.0000000 242.3437362
cm-1   2763.8     3879.4     -1115.6      
eV -6584.935 0.343 -6584.592 -6594.508 0.481 -6594.027 9.573 -0.138 9.435 0.000 6594.508
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).