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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3208166     -243.6910367     0.3702201     0.0000000 243.6910367
cm-1   2794.7     3858.2     -1063.5      
eV -6621.096 0.347 -6620.750 -6631.170 0.478 -6630.692 10.074 -0.132 9.942 0.000 6631.170
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).