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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)/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 -243.3776303     -243.7651363     0.3875060     0.0000000 243.7651363
cm-1   2931.0     3928.3     -997.3      
eV -6622.642 0.363 -6622.279 -6633.187 0.487 -6632.700 10.545 -0.124 10.421 0.000 6633.187
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).