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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8192150     -244.1992228     0.3800078     0.0000000 244.1992228
cm-1   2790.7     3829.3     -1038.6      
eV -6634.658 0.346 -6634.312 -6644.999 0.475 -6644.524 10.341 -0.129 10.212 0.000 6644.999
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).