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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9873064     -242.3423440     0.3550376     0.0000000 242.3423440
cm-1   2638.5     3684.3     -1045.8      
eV -6584.809 0.327 -6584.482 -6594.471 0.457 -6594.014 9.661 -0.130 9.531 0.000 6594.471
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).