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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9860035     -242.3421656     0.3561622     0.0000000 242.3421656
cm-1   2743.6     3804.4     -1060.8      
eV -6584.774 0.340 -6584.434 -6594.466 0.472 -6593.994 9.692 -0.132 9.560 0.000 6594.466
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).