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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2903621     -243.6457413     0.3553792     0.0000000 243.6457413
cm-1   2572.9     3615.4     -1042.5      
eV -6620.267 0.319 -6619.948 -6629.938 0.448 -6629.490 9.670 -0.129 9.541 0.000 6629.938
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).