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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3572304     -243.7385420     0.3813116     0.0000000 243.7385420
cm-1   2997.5     3979.6     -982.1      
eV -6622.087 0.372 -6621.715 -6632.463 0.493 -6631.970 10.376 -0.122 10.254 0.000 6632.463
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).