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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3126186     -243.6827850     0.3701664     0.0000000 243.6827850
cm-1   2792.6     3858.6     -1066.0      
eV -6620.873 0.346 -6620.527 -6630.946 0.478 -6630.467 10.073 -0.132 9.941 0.000 6630.946
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).