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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.6630673     -244.0715309     0.4084637     0.0000000 244.0715309
cm-1   3662.3     3854.5     -192.2      
eV -6630.409 0.454 -6629.955 -6641.524 0.478 -6641.046 11.115 -0.024 11.091 0.000 6641.524
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).