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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7822283     -244.1695718     0.3873434     0.0000000 244.1695718
cm-1   2847.1     3908.5     -1061.4      
eV -6633.652 0.353 -6633.299 -6644.192 0.485 -6643.707 10.540 -0.132 10.409 0.000 6644.192
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).