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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2917322     -243.6480314     0.3562992     0.0000000 243.6480314
cm-1   2621.0     3685.5     -1064.5      
eV -6620.305 0.325 -6619.980 -6630.000 0.457 -6629.543 9.695 -0.132 9.563 0.000 6630.000
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).