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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3766036     -243.7635007     0.3868972     0.0000000 243.7635007
cm-1   2925.0     3909.7     -984.7      
eV -6622.614 0.363 -6622.252 -6633.142 0.485 -6632.657 10.528 -0.122 10.406 0.000 6633.142
A scaling factor of 0.9624 was used for the vibrational zero-point energy (VZPE).