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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

wB97X-D/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 -243.7900977     -244.1768077     0.3867099     0.0000000 244.1768077
cm-1   3086.9     3907.1     -820.2      
eV -6633.866 0.383 -6633.483 -6644.389 0.484 -6643.904 10.523 -0.102 10.421 0.000 6644.389
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).