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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.0307202     -242.3971283     0.3664081     0.0000000 242.3971283
cm-1   2858.1     3993.5     -1135.3      
eV -6585.991 0.354 -6585.636 -6595.961 0.495 -6595.466 9.970 -0.141 9.830 0.000 6595.961
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).