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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

G3B3

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.6449660     -244.0315920     0.3866260     0.0000000 244.0315920
cm-1   2756.0     4054.2     -1298.3      
eV -6629.917 0.342 -6629.575 -6640.437 0.503 -6639.935 10.521 -0.161 10.360 0.000 6640.437
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).