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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.4654330     -243.8412743     0.3758413     0.0000000 243.8412743
cm-1   3038.0     4008.3     -970.4      
eV -6625.031 0.377 -6624.655 -6635.259 0.497 -6634.762 10.227 -0.120 10.107 0.000 6635.259
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).