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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2904244     -243.6417779     0.3513536     0.0000000 243.6417779
cm-1   2876.4     3827.4     -951.0      
eV -6620.269 0.357 -6619.913 -6629.830 0.475 -6629.355 9.561 -0.118 9.443 0.000 6629.830
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).