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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9872030     -242.3430276     0.3558245     0.0000000 242.3430276
cm-1   2730.7     3798.2     -1067.5      
eV -6584.807 0.339 -6584.468 -6594.489 0.471 -6594.018 9.682 -0.132 9.550 0.000 6594.489
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).