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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2969598     -243.6480486     0.3510888     0.0000000 243.6480486
cm-1   2877.6     3844.3     -966.7      
eV -6620.447 0.357 -6620.090 -6630.001 0.477 -6629.524 9.554 -0.120 9.434 0.000 6630.001
A scaling factor of 0.9084 was used for the vibrational zero-point energy (VZPE).