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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.6595556     -244.0683764     0.4088208     0.0000000 244.0683764
cm-1   3631.0     3837.2     -206.2      
eV -6630.314 0.450 -6629.864 -6641.438 0.476 -6640.963 11.125 -0.026 11.099 0.000 6641.438
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).