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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8162009     -244.2010683     0.3848674     0.0000000 244.2010683
cm-1   3119.2     3880.7     -761.4      
eV -6634.576 0.387 -6634.189 -6645.049 0.481 -6644.568 10.473 -0.094 10.378 0.000 6645.049
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).