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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2910789     -243.6464632     0.3553842     0.0000000 243.6464632
cm-1   2563.9     3611.7     -1047.7      
eV -6620.287 0.318 -6619.969 -6629.957 0.448 -6629.510 9.670 -0.130 9.541 0.000 6629.957
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).