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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/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 -243.3567490     -243.7386494     0.3819004     0.0000000 243.7386494
cm-1   2896.4     3897.4     -1001.0      
eV -6622.074 0.359 -6621.715 -6632.466 0.483 -6631.983 10.392 -0.124 10.268 0.000 6632.466
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).