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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2473430     -243.5880896     0.3407466     0.0000000 243.5880896
cm-1   2701.8     3700.6     -998.7      
eV -6619.097 0.335 -6618.762 -6628.369 0.459 -6627.910 9.272 -0.124 9.148 0.000 6628.369
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).