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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3.3203713     -3.6830246     0.3626533     0.0000000 3.6830246
cm-1   2891.4     3851.5     -960.2      
eV -90.352 0.358 -89.993 -100.220 0.478 -99.743 9.868 -0.119 9.749 0.000 100.220
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).