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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.6313763     -244.0077472     0.3763710     0.0000000 244.0077472
cm-1   2826.8     3735.9     -909.1      
eV -6629.547 0.350 -6629.196 -6639.788 0.463 -6639.325 10.242 -0.113 10.129 0.000 6639.788
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).