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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 -3.2949037     -3.6442539     0.3493502     0.0000000 3.6442539
cm-1   2843.9     3804.1     -960.2      
eV -89.659 0.353 -89.306 -99.165 0.472 -98.694 9.506 -0.119 9.387 0.000 99.165
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).