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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -240.9472703     -241.2857174     0.3384471     0.0000000 241.2857174
cm-1   3273.7     4569.1     -1295.5      
eV -6556.509 0.406 -6556.103 -6565.718 0.567 -6565.152 9.210 -0.161 9.049 0.000 6565.718
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).