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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3180713     -243.6893095     0.3712382     -243.2874176 0.4018919
cm-1   2807.7     3883.3     -1075.6      
eV -6621.021 0.348 -6620.673 -6631.123 0.481 -6630.642 10.102 -0.133 9.969 -6620.187 10.936
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).