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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8168619     -244.1989465     0.3820846     0.0000000 244.1989465
cm-1   3134.8     3908.7     -773.9      
eV -6634.594 0.389 -6634.206 -6644.991 0.485 -6644.507 10.397 -0.096 10.301 0.000 6644.991
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).