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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CID/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9865964     -242.3415877     0.3549913     0.0000000 242.3415877
cm-1   2627.3     3659.9     -1032.6      
eV -6584.790 0.326 -6584.464 -6594.450 0.454 -6593.996 9.660 -0.128 9.532 0.000 6594.450
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).