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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3752639     -243.7618077     0.3865438     0.0000000 243.7618077
cm-1   2926.5     3898.2     -971.7      
eV -6622.578 0.363 -6622.215 -6633.096 0.483 -6632.613 10.518 -0.120 10.398 0.000 6633.096
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).