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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3413685     -243.7203647     0.3789962     0.0000000 243.7203647
cm-1   2980.5     3961.0     -980.5      
eV -6621.655 0.370 -6621.286 -6631.968 0.491 -6631.477 10.313 -0.122 10.191 0.000 6631.968
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).