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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3447314     -243.7210341     0.3763027     0.0000000 243.7210341
cm-1   3008.0     4000.8     -992.9      
eV -6621.747 0.373 -6621.374 -6631.987 0.496 -6631.491 10.240 -0.123 10.117 0.000 6631.987
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).