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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.3046227     -242.6811048     0.3764821     0.0000000 242.6811048
cm-1   2840.6     3800.0     -959.4      
eV -6593.444 0.352 -6593.092 -6603.689 0.471 -6603.218 10.245 -0.119 10.126 0.000 6603.689
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).