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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8115080     -244.2005702     0.3890622     0.0000000 244.2005702
cm-1   2840.4     3885.7     -1045.3      
eV -6634.449 0.352 -6634.096 -6645.035 0.482 -6644.554 10.587 -0.130 10.457 0.000 6645.035
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).