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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9879533     -242.3438913     0.3559380     0.0000000 242.3438913
cm-1   2703.0     3768.5     -1065.5      
eV -6584.827 0.335 -6584.492 -6594.513 0.467 -6594.045 9.686 -0.132 9.553 0.000 6594.513
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).