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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3581307     -243.7391926     0.3810619     0.0000000 243.7391926
cm-1   2971.6     3960.3     -988.7      
eV -6622.112 0.368 -6621.743 -6632.481 0.491 -6631.990 10.369 -0.123 10.247 0.000 6632.481
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).