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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3170909     -243.6919851     0.3748942     0.0000000 243.6919851
cm-1   2923.5     3969.9     -1046.4      
eV -6620.995 0.362 -6620.632 -6631.196 0.492 -6630.704 10.201 -0.130 10.072 0.000 6631.196
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).