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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3226760     -243.6892992     0.3666231     0.0000000 243.6892992
cm-1   2953.4     3968.9     -1015.4      
eV -6621.147 0.366 -6620.781 -6631.123 0.492 -6630.631 9.976 -0.126 9.850 0.000 6631.123
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).