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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3163679     -243.6872379     0.3708700     0.0000000 243.6872379
cm-1   2777.0     3846.6     -1069.6      
eV -6620.975 0.344 -6620.631 -6631.067 0.477 -6630.590 10.092 -0.133 9.959 0.000 6631.067
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).