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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP4/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3569590     -243.7386356     0.3816766     0.0000000 243.7386356
cm-1   3052.1     4039.9     -987.8      
eV -6622.080 0.378 -6621.701 -6632.466 0.501 -6631.965 10.386 -0.122 10.263 0.000 6632.466
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).