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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/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 -243.3559878     -243.7381517     0.3821639     0.0000000 243.7381517
cm-1   2907.9     3892.4     -984.5      
eV -6622.053 0.361 -6621.693 -6632.452 0.483 -6631.970 10.399 -0.122 10.277 0.000 6632.452
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).